2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid

C20H19ClFNO3 — CID 147616775

IUPAC2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H19ClFNO3/c21-18-16(20(25)26)10-14(11-17(18)22)19(24)23-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,23,24)(H,25,26)
InChIKeyGDBSSPUUIJJMQA-UHFFFAOYSA-N
MW375.83 g/mol
LogP5.48
Rot. Bonds4

About 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid

2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid (PubChem CID 147616775) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid
PubChem CID147616775
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H19ClFNO3/c21-18-16(20(25)26)10-14(11-17(18)22)19(24)23-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,23,24)(H,25,26)
InChIKeyGDBSSPUUIJJMQA-UHFFFAOYSA-N
XLogP5.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.83
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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SR0987
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid (CID 147616775) is 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid is O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid?
The InChIKey is GDBSSPUUIJJMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c21-18-16(20(25)26)10-14(11-17(18)22)19(24)23-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,23,24)(H,25,26).
What are the key properties of 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid?
2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid has a molecular weight of 375.83 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-cyclohexylphenyl)carbamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 147616775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).