4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid

C33H37FO4 — CID 126747696

IUPAC4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid
SMILESC[C@H](CCCC(=O)[C@@H]1CCC(CCOc2ccc(F)cc2)Cc2ccccc2C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H37FO4/c1-23(25-11-13-26(14-12-25)33(36)37)5-4-8-32(35)29-10-9-24(21-27-6-2-3-7-28(27)22-29)19-20-38-31-17-15-30(34)16-18-31/h2-3,6-7,11-18,23-24,29H,4-5,8-10,19-22H2,1H3,(H,36,37)/t23-,24?,29-/m1/s1
InChIKeyVMUPHJBXVKMQHB-KCYCSPNPSA-N
MW516.65 g/mol
LogP7.65
Rot. Bonds11

About 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid

4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid (PubChem CID 126747696) has the molecular formula C33H37FO4 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid
PubChem CID126747696
Molecular FormulaC33H37FO4
Molecular Weight516.65 g/mol
Exact Mass516.27
IUPAC Name4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid
SMILESC[C@H](CCCC(=O)[C@@H]1CCC(CCOc2ccc(F)cc2)Cc2ccccc2C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H37FO4/c1-23(25-11-13-26(14-12-25)33(36)37)5-4-8-32(35)29-10-9-24(21-27-6-2-3-7-28(27)22-29)19-20-38-31-17-15-30(34)16-18-31/h2-3,6-7,11-18,23-24,29H,4-5,8-10,19-22H2,1H3,(H,36,37)/t23-,24?,29-/m1/s1
InChIKeyVMUPHJBXVKMQHB-KCYCSPNPSA-N
XLogP7.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid (CID 126747696) is 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid is C[C@H](CCCC(=O)[C@@H]1CCC(CCOc2ccc(F)cc2)Cc2ccccc2C1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid?
The InChIKey is VMUPHJBXVKMQHB-KCYCSPNPSA-N. The full InChI is InChI=1S/C33H37FO4/c1-23(25-11-13-26(14-12-25)33(36)37)5-4-8-32(35)29-10-9-24(21-27-6-2-3-7-28(27)22-29)19-20-38-31-17-15-30(34)16-18-31/h2-3,6-7,11-18,23-24,29H,4-5,8-10,19-22H2,1H3,(H,36,37)/t23-,24?,29-/m1/s1.
What are the key properties of 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid?
4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid has a molecular weight of 516.65 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-6-[(6R)-9-[2-(4-fluorophenoxy)ethyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-6-yl]-6-oxohexan-2-yl]benzoic acid is sourced from PubChem (CID 126747696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).