2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid

C24H18N2O5 — CID 102580830

IUPAC2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid
SMILESCC(=O)N1c2ccccc2C(=O)OC1c1ccccc1/C=N\c1ccccc1C(=O)O
InChIInChI=1S/C24H18N2O5/c1-15(27)26-21-13-7-5-11-19(21)24(30)31-22(26)17-9-3-2-8-16(17)14-25-20-12-6-4-10-18(20)23(28)29/h2-14,22H,1H3,(H,28,29)/b25-14-
InChIKeyXCPCNQCLKJZSFK-QFEZKATASA-N
MW414.42 g/mol
LogP4.36
Rot. Bonds4

About 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid

2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid (PubChem CID 102580830) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid
PubChem CID102580830
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid
SMILESCC(=O)N1c2ccccc2C(=O)OC1c1ccccc1/C=N\c1ccccc1C(=O)O
InChIInChI=1S/C24H18N2O5/c1-15(27)26-21-13-7-5-11-19(21)24(30)31-22(26)17-9-3-2-8-16(17)14-25-20-12-6-4-10-18(20)23(28)29/h2-14,22H,1H3,(H,28,29)/b25-14-
InChIKeyXCPCNQCLKJZSFK-QFEZKATASA-N
XLogP4.36
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid (CID 102580830) is 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid is CC(=O)N1c2ccccc2C(=O)OC1c1ccccc1/C=N\c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid?
The InChIKey is XCPCNQCLKJZSFK-QFEZKATASA-N. The full InChI is InChI=1S/C24H18N2O5/c1-15(27)26-21-13-7-5-11-19(21)24(30)31-22(26)17-9-3-2-8-16(17)14-25-20-12-6-4-10-18(20)23(28)29/h2-14,22H,1H3,(H,28,29)/b25-14-.
What are the key properties of 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid?
2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)phenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 102580830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).