3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid

C16H12FNO2 — CID 4667632

IUPAC3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(/N=C/c2ccc(F)cc2)c1
InChIInChI=1S/C16H12FNO2/c17-14-7-4-13(5-8-14)11-18-15-3-1-2-12(10-15)6-9-16(19)20/h1-11H,(H,19,20)/b9-6?,18-11+
InChIKeyOMEVGWPIDNWLNE-QRRXGECLSA-N
MW269.28 g/mol
LogP3.67
Rot. Bonds4

About 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid

3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid (PubChem CID 4667632) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
PubChem CID4667632
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(/N=C/c2ccc(F)cc2)c1
InChIInChI=1S/C16H12FNO2/c17-14-7-4-13(5-8-14)11-18-15-3-1-2-12(10-15)6-9-16(19)20/h1-11H,(H,19,20)/b9-6?,18-11+
InChIKeyOMEVGWPIDNWLNE-QRRXGECLSA-N
XLogP3.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic 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

2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium
CID 162786981
1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid
CID 172609578
3-[(4-fluorophenyl)methylideneamino]benzonitrile
CID 932015
3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70112774
3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
CID 4024879
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid
CID 3333841
3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoic acid
CID 77132842
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
3-(4-bromophenyl)-1-[3-[(4-bromophenyl)methylideneamino]phenyl]prop-2-en-1-one
CID 3846238
(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid
CID 799964

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid (CID 4667632) is 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(/N=C/c2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The InChIKey is OMEVGWPIDNWLNE-QRRXGECLSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-7-4-13(5-8-14)11-18-15-3-1-2-12(10-15)6-9-16(19)20/h1-11H,(H,19,20)/b9-6?,18-11+.
What are the key properties of 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid has a molecular weight of 269.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4667632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).