4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid

C18H15NO5 — CID 4913433

IUPAC4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid
SMILESCc1ccc2c(c1)C(=O)OC(C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C18H15NO5/c1-10-2-3-12-9-15(24-18(23)14(12)8-10)16(20)19-13-6-4-11(5-7-13)17(21)22/h2-8,15H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyHZGDHNXNNRQPSZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.41
Rot. Bonds3

About 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid

4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid (PubChem CID 4913433) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid
PubChem CID4913433
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid
SMILESCc1ccc2c(c1)C(=O)OC(C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C18H15NO5/c1-10-2-3-12-9-15(24-18(23)14(12)8-10)16(20)19-13-6-4-11(5-7-13)17(21)22/h2-8,15H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyHZGDHNXNNRQPSZ-UHFFFAOYSA-N
XLogP2.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid (CID 4913433) is 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid is Cc1ccc2c(c1)C(=O)OC(C(=O)Nc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid?
The InChIKey is HZGDHNXNNRQPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-10-2-3-12-9-15(24-18(23)14(12)8-10)16(20)19-13-6-4-11(5-7-13)17(21)22/h2-8,15H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid?
4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 4913433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).