2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid

C23H19ClFNO4 — CID 54592048

IUPAC2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid
SMILESCCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H19ClFNO4/c1-2-10-30-16-7-5-6-14(11-16)15-12-19(24)21(20(25)13-15)26-22(27)17-8-3-4-9-18(17)23(28)29/h3-9,11-13H,2,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyJJBQTNATBPWDDR-UHFFFAOYSA-N
MW427.86 g/mol
LogP5.89
Rot. Bonds7

About 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid

2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid (PubChem CID 54592048) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid
PubChem CID54592048
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Name2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid
SMILESCCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H19ClFNO4/c1-2-10-30-16-7-5-6-14(11-16)15-12-19(24)21(20(25)13-15)26-22(27)17-8-3-4-9-18(17)23(28)29/h3-9,11-13H,2,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyJJBQTNATBPWDDR-UHFFFAOYSA-N
XLogP5.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid (CID 54592048) is 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid is CCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is JJBQTNATBPWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c1-2-10-30-16-7-5-6-14(11-16)15-12-19(24)21(20(25)13-15)26-22(27)17-8-3-4-9-18(17)23(28)29/h3-9,11-13H,2,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid?
2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 427.86 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-fluoro-4-(3-propoxyphenyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54592048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).