3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid

C21H16ClNO4 — CID 1144103

IUPAC3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C21H16ClNO4/c22-17-8-10-19(11-9-17)27-13-14-4-6-15(7-5-14)20(24)23-18-3-1-2-16(12-18)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyWGVDZIQTPGVFGG-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.87
Rot. Bonds6

About 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid

3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid (PubChem CID 1144103) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid
PubChem CID1144103
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C21H16ClNO4/c22-17-8-10-19(11-9-17)27-13-14-4-6-15(7-5-14)20(24)23-18-3-1-2-16(12-18)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyWGVDZIQTPGVFGG-UHFFFAOYSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid (CID 1144103) is 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid?
The InChIKey is WGVDZIQTPGVFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c22-17-8-10-19(11-9-17)27-13-14-4-6-15(7-5-14)20(24)23-18-3-1-2-16(12-18)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26).
What are the key properties of 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid?
3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid has a molecular weight of 381.82 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1144103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).