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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Related Compounds

2-[benzyl-[2-[(E)-benzylideneamino]oxyacetyl]amino]benzoic acid
CID 6899250
2-{[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzoyl]amino}benzoic acid
CID 1139680
1-[(2-Phenylphenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 71451031
methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate
CID 109024602
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
CID 155558386
1-acetyl-2-phenyl-1H-benzo[d][1,3]oxazin-4(2H)-one
CID 4358848
3-(2-Benzoyl-3-oxo-3-phenyl-propenylamino)-6-methyl-6h-pyrano-[3,2-c]quinoline-2,5-dione
CID 138115729
1-(3,3-diphenylpropyl)-2H-benzo[d][1,3]oxazine-2,4(1H)-dione
CID 155926240
2-{Benzyl[(benzyloxy)carbonyl]amino}benzoic acid
CID 165931093
2-[[3-Hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid
CID 2341850
Methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
CID 5001675
(6-ethoxyphenanthridin-5(6H)-yl)(phenyl)methanone
CID 301106

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).