[3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

C33H39F6NO5 — CID 146390714

IUPAC[3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C(C)C)c2c1
InChIInChI=1S/C33H39F6NO5/c1-6-8-9-10-24-11-14-27(23(5)19-24)29-20-25-12-13-26(21-28(25)40(29)22(3)4)42-17-15-31(34,35)44-33(38,39)45-32(36,37)16-18-43-30(41)7-2/h7,11-14,19-22H,2,6,8-10,15-18H2,1,3-5H3
InChIKeyRLBXGKOGUCDFEY-UHFFFAOYSA-N
MW643.67 g/mol
LogP9.59
Rot. Bonds18

About [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

[3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (PubChem CID 146390714) has the molecular formula C33H39F6NO5 and a molecular weight of 643.67 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
PubChem CID146390714
Molecular FormulaC33H39F6NO5
Molecular Weight643.67 g/mol
Exact Mass643.27
IUPAC Name[3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C(C)C)c2c1
InChIInChI=1S/C33H39F6NO5/c1-6-8-9-10-24-11-14-27(23(5)19-24)29-20-25-12-13-26(21-28(25)40(29)22(3)4)42-17-15-31(34,35)44-33(38,39)45-32(36,37)16-18-43-30(41)7-2/h7,11-14,19-22H,2,6,8-10,15-18H2,1,3-5H3
InChIKeyRLBXGKOGUCDFEY-UHFFFAOYSA-N
XLogP9.59
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The IUPAC name of [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (CID 146390714) is [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3C)n(C(C)C)c2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The InChIKey is RLBXGKOGUCDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6NO5/c1-6-8-9-10-24-11-14-27(23(5)19-24)29-20-25-12-13-26(21-28(25)40(29)22(3)4)42-17-15-31(34,35)44-33(38,39)45-32(36,37)16-18-43-30(41)7-2/h7,11-14,19-22H,2,6,8-10,15-18H2,1,3-5H3.
What are the key properties of [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
[3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate has a molecular weight of 643.67 g/mol, XLogP of 9.59, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[2-(2-methyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is sourced from PubChem (CID 146390714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).