2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

C28H30F4O2 — CID 70178836

IUPAC2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCC1CCC(C2CCC(c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H30F4O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)21-12-13-22(28(33)34)26(31)25(21)20-14-23(29)27(32)24(30)15-20/h2,12-19H,1,3-11H2,(H,33,34)
InChIKeyWSUFKDWOCOBLBW-UHFFFAOYSA-N
MW474.54 g/mol
LogP8.26
Rot. Bonds6

About 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid

2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 70178836) has the molecular formula C28H30F4O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID70178836
Molecular FormulaC28H30F4O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCC1CCC(C2CCC(c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H30F4O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)21-12-13-22(28(33)34)26(31)25(21)20-14-23(29)27(32)24(30)15-20/h2,12-19H,1,3-11H2,(H,33,34)
InChIKeyWSUFKDWOCOBLBW-UHFFFAOYSA-N
XLogP8.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid (CID 70178836) is 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is C=CCC1CCC(C2CCC(c3ccc(C(=O)O)c(F)c3-c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is WSUFKDWOCOBLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)21-12-13-22(28(33)34)26(31)25(21)20-14-23(29)27(32)24(30)15-20/h2,12-19H,1,3-11H2,(H,33,34).
What are the key properties of 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid?
2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 474.54 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 70178836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).