[4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate

C56H52F6O10 — CID 58776437

IUPAC[4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(C)c4cc(OCCCCCCOC(=O)C=C)ccc4-5)c(C(F)(F)F)c3C(F)(F)F)ccc1-2
InChIInChI=1S/C56H52F6O10/c1-5-49(63)69-27-13-9-7-11-25-67-37-17-21-41-39-19-15-35(29-43(39)33(3)45(41)31-37)53(65)71-47-23-24-48(52(56(60,61)62)51(47)55(57,58)59)72-54(66)36-16-20-40-42-22-18-38(32-46(42)34(4)44(40)30-36)68-26-12-8-10-14-28-70-50(64)6-2/h5-6,15-24,29-34H,1-2,7-14,25-28H2,3-4H3
InChIKeyHRGUIGDXJQRMAI-UHFFFAOYSA-N
MW999.01 g/mol
LogP13.76
Rot. Bonds22

About [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate

[4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate (PubChem CID 58776437) has the molecular formula C56H52F6O10 and a molecular weight of 999.01 g/mol. Its IUPAC name is [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name[4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate
PubChem CID58776437
Molecular FormulaC56H52F6O10
Molecular Weight999.01 g/mol
Exact Mass998.35
IUPAC Name[4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(C)c4cc(OCCCCCCOC(=O)C=C)ccc4-5)c(C(F)(F)F)c3C(F)(F)F)ccc1-2
InChIInChI=1S/C56H52F6O10/c1-5-49(63)69-27-13-9-7-11-25-67-37-17-21-41-39-19-15-35(29-43(39)33(3)45(41)31-37)53(65)71-47-23-24-48(52(56(60,61)62)51(47)55(57,58)59)72-54(66)36-16-20-40-42-22-18-38(32-46(42)34(4)44(40)30-36)68-26-12-8-10-14-28-70-50(64)6-2/h5-6,15-24,29-34H,1-2,7-14,25-28H2,3-4H3
InChIKeyHRGUIGDXJQRMAI-UHFFFAOYSA-N
XLogP13.76
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.01
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate?
The IUPAC name of [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate (CID 58776437) is [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate.
What is the SMILES notation for [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate?
The canonical SMILES for [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(C)c4cc(OCCCCCCOC(=O)C=C)ccc4-5)c(C(F)(F)F)c3C(F)(F)F)ccc1-2.
What is the InChIKey of [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate?
The InChIKey is HRGUIGDXJQRMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52F6O10/c1-5-49(63)69-27-13-9-7-11-25-67-37-17-21-41-39-19-15-35(29-43(39)33(3)45(41)31-37)53(65)71-47-23-24-48(52(56(60,61)62)51(47)55(57,58)59)72-54(66)36-16-20-40-42-22-18-38(32-46(42)34(4)44(40)30-36)68-26-12-8-10-14-28-70-50(64)6-2/h5-6,15-24,29-34H,1-2,7-14,25-28H2,3-4H3.
What are the key properties of [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate?
[4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate has a molecular weight of 999.01 g/mol, XLogP of 13.76, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carbonyl]oxy-2,3-bis(trifluoromethyl)phenyl] 9-methyl-7-(6-prop-2-enoyloxyhexoxy)-9H-fluorene-2-carboxylate is sourced from PubChem (CID 58776437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).