3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C24H18ClFN2O4 — CID 2888942

IUPAC3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-22-12-16(9-17(13-27)24(30)28-19-5-7-20(29)8-6-19)11-21(25)23(22)32-14-15-3-2-4-18(26)10-15/h2-12,29H,14H2,1H3,(H,28,30)
InChIKeyDYVNNZVHLIQMHV-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.32
Rot. Bonds7

About 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 2888942) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID2888942
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C24H18ClFN2O4/c1-31-22-12-16(9-17(13-27)24(30)28-19-5-7-20(29)8-6-19)11-21(25)23(22)32-14-15-3-2-4-18(26)10-15/h2-12,29H,14H2,1H3,(H,28,30)
InChIKeyDYVNNZVHLIQMHV-UHFFFAOYSA-N
XLogP5.32
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide 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

methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126056013
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate
CID 7129877
(Z)-N-carbamoyl-3-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 126248955
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 2372356
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 2888942) is 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is DYVNNZVHLIQMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-22-12-16(9-17(13-27)24(30)28-19-5-7-20(29)8-6-19)11-21(25)23(22)32-14-15-3-2-4-18(26)10-15/h2-12,29H,14H2,1H3,(H,28,30).
What are the key properties of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 452.87 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 2888942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).