4-methyl-5-(phenoxycarbonylamino)phthalic acid

C16H13NO6 — CID 67543732

IUPAC4-methyl-5-(phenoxycarbonylamino)phthalic acid
SMILESCc1cc(C(=O)O)c(C(=O)O)cc1NC(=O)Oc1ccccc1
InChIInChI=1S/C16H13NO6/c1-9-7-11(14(18)19)12(15(20)21)8-13(9)17-16(22)23-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyDIHHKPHSUACXGD-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.00
Rot. Bonds4

About 4-methyl-5-(phenoxycarbonylamino)phthalic acid

4-methyl-5-(phenoxycarbonylamino)phthalic acid (PubChem CID 67543732) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-methyl-5-(phenoxycarbonylamino)phthalic acid.

Molecular Properties

Compound Name4-methyl-5-(phenoxycarbonylamino)phthalic acid
PubChem CID67543732
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name4-methyl-5-(phenoxycarbonylamino)phthalic acid
SMILESCc1cc(C(=O)O)c(C(=O)O)cc1NC(=O)Oc1ccccc1
InChIInChI=1S/C16H13NO6/c1-9-7-11(14(18)19)12(15(20)21)8-13(9)17-16(22)23-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyDIHHKPHSUACXGD-UHFFFAOYSA-N
XLogP3.00
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
5-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid
CID 63617001
phenyl N-[5-(fluorooxycarbonylamino)-2-methylphenyl]carbamate
CID 66804164
phenyl N-(2-bromo-4-methylphenyl)carbamate
CID 3453949
2-methyl-6-(phenoxycarbonylamino)pyridine-3-carboxylic acid
CID 90422775
phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 18615647
phenyl N-(5-acetyl-2-methoxy-6-methyl-3-pyridinyl)carbamate
CID 19357047
phenyl N-(2-fluorophenyl)carbamate
CID 3790948
phenyl N-(5-ethoxy-2-fluoro-4-methylphenyl)carbamate
CID 164584343
phenyl N-(2,6-dimethylquinolin-3-yl)carbamate
CID 155691129
5-[(2-carboxyphenyl)carbamoyloxy]-2-methoxybenzoic acid
CID 18974701
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(phenoxycarbonylamino)phthalic acid?
The IUPAC name of 4-methyl-5-(phenoxycarbonylamino)phthalic acid (CID 67543732) is 4-methyl-5-(phenoxycarbonylamino)phthalic acid.
What is the SMILES notation for 4-methyl-5-(phenoxycarbonylamino)phthalic acid?
The canonical SMILES for 4-methyl-5-(phenoxycarbonylamino)phthalic acid is Cc1cc(C(=O)O)c(C(=O)O)cc1NC(=O)Oc1ccccc1.
What is the InChIKey of 4-methyl-5-(phenoxycarbonylamino)phthalic acid?
The InChIKey is DIHHKPHSUACXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-9-7-11(14(18)19)12(15(20)21)8-13(9)17-16(22)23-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 4-methyl-5-(phenoxycarbonylamino)phthalic acid?
4-methyl-5-(phenoxycarbonylamino)phthalic acid has a molecular weight of 315.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(phenoxycarbonylamino)phthalic acid is sourced from PubChem (CID 67543732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).