4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid

C23H17N5O4 — CID 3077627

IUPAC4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid
SMILESCc1nc2ccccc2c(=O)n1/N=N/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1O
InChIInChI=1S/C23H17N5O4/c1-14-24-19-8-4-2-6-17(19)22(30)28(14)27-26-21(18-7-3-5-9-20(18)29)25-16-12-10-15(11-13-16)23(31)32/h2-13,29H,1H3,(H,31,32)/b25-21+,27-26+
InChIKeyYWLSSPVTZMANDQ-KGRKVFEHSA-N
MW427.42 g/mol
LogP4.10
Rot. Bonds4

About 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid

4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid (PubChem CID 3077627) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid
PubChem CID3077627
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Name4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid
SMILESCc1nc2ccccc2c(=O)n1/N=N/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1O
InChIInChI=1S/C23H17N5O4/c1-14-24-19-8-4-2-6-17(19)22(30)28(14)27-26-21(18-7-3-5-9-20(18)29)25-16-12-10-15(11-13-16)23(31)32/h2-13,29H,1H3,(H,31,32)/b25-21+,27-26+
InChIKeyYWLSSPVTZMANDQ-KGRKVFEHSA-N
XLogP4.10
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid?
The IUPAC name of 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid (CID 3077627) is 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid is Cc1nc2ccccc2c(=O)n1/N=N/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1O.
What is the InChIKey of 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid?
The InChIKey is YWLSSPVTZMANDQ-KGRKVFEHSA-N. The full InChI is InChI=1S/C23H17N5O4/c1-14-24-19-8-4-2-6-17(19)22(30)28(14)27-26-21(18-7-3-5-9-20(18)29)25-16-12-10-15(11-13-16)23(31)32/h2-13,29H,1H3,(H,31,32)/b25-21+,27-26+.
What are the key properties of 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid?
4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid has a molecular weight of 427.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxyphenyl)-[(2-methyl-4-oxoquinazolin-3-yl)diazenyl]methylidene]amino]benzoic acid is sourced from PubChem (CID 3077627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).