3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide

C18H18FNO3 — CID 898590

IUPAC3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H18FNO3/c1-22-16-9-5-13(11-17(16)23-2)6-10-18(21)20-12-14-3-7-15(19)8-4-14/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyHLMQKAVDTNDRNH-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.17
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide (PubChem CID 898590) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
PubChem CID898590
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H18FNO3/c1-22-16-9-5-13(11-17(16)23-2)6-10-18(21)20-12-14-3-7-15(19)8-4-14/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyHLMQKAVDTNDRNH-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]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

(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108749601
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 82152908
(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide (CID 898590) is 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide is COc1ccc(C=CC(=O)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is HLMQKAVDTNDRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-22-16-9-5-13(11-17(16)23-2)6-10-18(21)20-12-14-3-7-15(19)8-4-14/h3-11H,12H2,1-2H3,(H,20,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 315.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 898590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).