2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid

C24H28F2O2 — CID 19431190

IUPAC2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid
SMILESCCCC1CCC(C(C)c2cccc(C(=O)O)c2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H28F2O2/c1-3-5-16-8-10-17(11-9-16)15(2)19-6-4-7-20(24(27)28)23(19)18-12-13-21(25)22(26)14-18/h4,6-7,12-17H,3,5,8-11H2,1-2H3,(H,27,28)
InChIKeyVKVQQRIYVACVRG-UHFFFAOYSA-N
MW386.48 g/mol
LogP7.04
Rot. Bonds6

About 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid

2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid (PubChem CID 19431190) has the molecular formula C24H28F2O2 and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid
PubChem CID19431190
Molecular FormulaC24H28F2O2
Molecular Weight386.48 g/mol
Exact Mass386.21
IUPAC Name2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid
SMILESCCCC1CCC(C(C)c2cccc(C(=O)O)c2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H28F2O2/c1-3-5-16-8-10-17(11-9-16)15(2)19-6-4-7-20(24(27)28)23(19)18-12-13-21(25)22(26)14-18/h4,6-7,12-17H,3,5,8-11H2,1-2H3,(H,27,28)
InChIKeyVKVQQRIYVACVRG-UHFFFAOYSA-N
XLogP7.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid (CID 19431190) is 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid is CCCC1CCC(C(C)c2cccc(C(=O)O)c2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid?
The InChIKey is VKVQQRIYVACVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O2/c1-3-5-16-8-10-17(11-9-16)15(2)19-6-4-7-20(24(27)28)23(19)18-12-13-21(25)22(26)14-18/h4,6-7,12-17H,3,5,8-11H2,1-2H3,(H,27,28).
What are the key properties of 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid?
2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid has a molecular weight of 386.48 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid is sourced from PubChem (CID 19431190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).