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

C24H21ClFNO4 — CID 54590864

IUPAC2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid
SMILESCC(C)COc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H21ClFNO4/c1-14(2)13-31-17-7-5-6-15(10-17)16-11-20(25)22(21(26)12-16)27-23(28)18-8-3-4-9-19(18)24(29)30/h3-12,14H,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQCRDWJHKDYYGHG-UHFFFAOYSA-N
MW441.89 g/mol
LogP6.13
Rot. Bonds7

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

2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid (PubChem CID 54590864) has the molecular formula C24H21ClFNO4 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid
PubChem CID54590864
Molecular FormulaC24H21ClFNO4
Molecular Weight441.89 g/mol
Exact Mass441.11
IUPAC Name2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid
SMILESCC(C)COc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H21ClFNO4/c1-14(2)13-31-17-7-5-6-15(10-17)16-11-20(25)22(21(26)12-16)27-23(28)18-8-3-4-9-19(18)24(29)30/h3-12,14H,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQCRDWJHKDYYGHG-UHFFFAOYSA-N
XLogP6.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 56.13
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-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid (CID 54590864) is 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid is CC(C)COc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is QCRDWJHKDYYGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO4/c1-14(2)13-31-17-7-5-6-15(10-17)16-11-20(25)22(21(26)12-16)27-23(28)18-8-3-4-9-19(18)24(29)30/h3-12,14H,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid?
2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 441.89 g/mol, XLogP of 6.13, 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-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54590864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).