[3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate

C250H365F23O64 — CID 157447208

IUPAC[3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)OCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC(=C)C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)F)cc1
InChIInChI=1S/C29H39F3O8.3C27H35F3O8.3C27H23F3O8.C27H24F2O8.32CH4/c1-19(2)34-16-36-22-7-5-21(6-8-22)28(33)40-25-13-14-27(26(15-25)29(30,31)32)39-18-38-24-11-9-23(10-12-24)37-17-35-20(3)4;6*1-3-32-16-34-20-7-5-19(6-8-20)26(31)38-23-13-14-25(24(15-23)27(28,29)30)37-18-36-22-11-9-21(10-12-22)35-17-33-4-2;1-3-31-16-33-20-7-5-19(6-8-20)27(30)37-23-13-14-25(24(15-23)26(28)29)36-18-35-22-11-9-21(10-12-22)34-17-32-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,21-24H,1,3,5-12,16-18H2,2,4H3;3*3-4,13-15,19-22H,1-2,5-12,16-18H2;3*3-15H,1-2,16-18H2;3-15,26H,1-2,16-18H2;32*1H4
InChIKeyBSJBKSFHGGXXIU-UHFFFAOYSA-N
MW4831.56 g/mol
LogP70.79
Rot. Bonds113

About [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate

[3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate (PubChem CID 157447208) has the molecular formula C250H365F23O64 and a molecular weight of 4831.56 g/mol. Its IUPAC name is [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate
PubChem CID157447208
Molecular FormulaC250H365F23O64
Molecular Weight4831.56 g/mol
Exact Mass4828.49
IUPAC Name[3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)OCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC(=C)C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)F)cc1
InChIInChI=1S/C29H39F3O8.3C27H35F3O8.3C27H23F3O8.C27H24F2O8.32CH4/c1-19(2)34-16-36-22-7-5-21(6-8-22)28(33)40-25-13-14-27(26(15-25)29(30,31)32)39-18-38-24-11-9-23(10-12-24)37-17-35-20(3)4;6*1-3-32-16-34-20-7-5-19(6-8-20)26(31)38-23-13-14-25(24(15-23)27(28,29)30)37-18-36-22-11-9-21(10-12-22)35-17-33-4-2;1-3-31-16-33-20-7-5-19(6-8-20)27(30)37-23-13-14-25(24(15-23)26(28)29)36-18-35-22-11-9-21(10-12-22)34-17-32-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,21-24H,1,3,5-12,16-18H2,2,4H3;3*3-4,13-15,19-22H,1-2,5-12,16-18H2;3*3-15H,1-2,16-18H2;3-15,26H,1-2,16-18H2;32*1H4
InChIKeyBSJBKSFHGGXXIU-UHFFFAOYSA-N
XLogP70.79
TPSA653.44 Ų
H-Bond Donors
H-Bond Acceptors64
Rotatable Bonds113
Heavy Atoms337
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004831.56
LogP ≤ 570.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1064

Analyze [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate?
The IUPAC name of [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate (CID 157447208) is [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)OCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC(=C)C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOC1CCC(OCOc2ccc(OC(=O)C3CCC(OCOC=C)CC3)cc2C(F)(F)F)CC1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)(F)F)cc1.C=COCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC=C)cc3)cc2C(F)F)cc1.
What is the InChIKey of [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate?
The InChIKey is BSJBKSFHGGXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O8.3C27H35F3O8.3C27H23F3O8.C27H24F2O8.32CH4/c1-19(2)34-16-36-22-7-5-21(6-8-22)28(33)40-25-13-14-27(26(15-25)29(30,31)32)39-18-38-24-11-9-23(10-12-24)37-17-35-20(3)4;6*1-3-32-16-34-20-7-5-19(6-8-20)26(31)38-23-13-14-25(24(15-23)27(28,29)30)37-18-36-22-11-9-21(10-12-22)35-17-33-4-2;1-3-31-16-33-20-7-5-19(6-8-20)27(30)37-23-13-14-25(24(15-23)26(28)29)36-18-35-22-11-9-21(10-12-22)34-17-32-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,21-24H,1,3,5-12,16-18H2,2,4H3;3*3-4,13-15,19-22H,1-2,5-12,16-18H2;3*3-15H,1-2,16-18H2;3-15,26H,1-2,16-18H2;32*1H4.
What are the key properties of [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate?
[3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate has a molecular weight of 4831.56 g/mol, XLogP of 70.79, 113 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-4-[[4-(ethenoxymethoxy)phenoxy]methoxy]phenyl] 4-(ethenoxymethoxy)benzoate;tris([4-[[4-(ethenoxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)cyclohexane-1-carboxylate);tris([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate);methane;[4-[[4-(prop-1-en-2-yloxymethoxy)cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 4-(prop-1-en-2-yloxymethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 157447208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).