4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid

C23H16FNO4 — CID 3665015

IUPAC4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C23H16FNO4/c24-18-5-3-4-16(12-18)14-25-19-6-1-2-7-20(19)29-21(22(25)26)13-15-8-10-17(11-9-15)23(27)28/h1-13H,14H2,(H,27,28)
InChIKeyACXJVAZSULCSDS-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.49
Rot. Bonds4

About 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid

4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid (PubChem CID 3665015) has the molecular formula C23H16FNO4 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
PubChem CID3665015
Molecular FormulaC23H16FNO4
Molecular Weight389.38 g/mol
Exact Mass389.11
IUPAC Name4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C23H16FNO4/c24-18-5-3-4-16(12-18)14-25-19-6-1-2-7-20(19)29-21(22(25)26)13-15-8-10-17(11-9-15)23(27)28/h1-13H,14H2,(H,27,28)
InChIKeyACXJVAZSULCSDS-UHFFFAOYSA-N
XLogP4.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46249941
N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46249920
(2Z)-2-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 46249944
4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
CID 46249925
(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 46258961
N-benzyl-4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373723
N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373336
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 4102185
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 92667007
N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 67379188
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46258964

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid (CID 3665015) is 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2Oc3ccccc3N(Cc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid?
The InChIKey is ACXJVAZSULCSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO4/c24-18-5-3-4-16(12-18)14-25-19-6-1-2-7-20(19)29-21(22(25)26)13-15-8-10-17(11-9-15)23(27)28/h1-13H,14H2,(H,27,28).
What are the key properties of 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid?
4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid has a molecular weight of 389.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 3665015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).