2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid

C21H17NO4 — CID 782192

IUPAC2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid
SMILESCc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C21H17NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)
InChIKeyCHHYAVQJVHRVPE-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.74
Rot. Bonds5

About 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid

2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 782192) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid
PubChem CID782192
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid
SMILESCc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C21H17NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)
InChIKeyCHHYAVQJVHRVPE-UHFFFAOYSA-N
XLogP4.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid (CID 782192) is 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid is Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid?
The InChIKey is CHHYAVQJVHRVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid?
2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 782192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).