(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide

C21H20FN3O3 — CID 60585064

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(-n3ccnc3)c(F)c2)c(OC)c1
InChIInChI=1S/C21H20FN3O3/c1-27-17-6-4-16(20(12-17)28-2)5-8-21(26)24-13-15-3-7-19(18(22)11-15)25-10-9-23-14-25/h3-12,14H,13H2,1-2H3,(H,24,26)/b8-5+
InChIKeyCSSVOSCNQSWSEB-VMPITWQZSA-N
MW381.41 g/mol
LogP3.36
Rot. Bonds7

About (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 60585064) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide
PubChem CID60585064
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(-n3ccnc3)c(F)c2)c(OC)c1
InChIInChI=1S/C21H20FN3O3/c1-27-17-6-4-16(20(12-17)28-2)5-8-21(26)24-13-15-3-7-19(18(22)11-15)25-10-9-23-14-25/h3-12,14H,13H2,1-2H3,(H,24,26)/b8-5+
InChIKeyCSSVOSCNQSWSEB-VMPITWQZSA-N
XLogP3.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 60584791
(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37426781
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxy-2-methylbenzamide
CID 136527948
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 60584920
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-quinoxalin-2-ylprop-2-enamide
CID 71885790
(E)-3-(4-imidazol-1-ylphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]prop-2-enamide
CID 41200443
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 47799498
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 92646919
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide (CID 60585064) is (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc(-n3ccnc3)c(F)c2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is CSSVOSCNQSWSEB-VMPITWQZSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-27-17-6-4-16(20(12-17)28-2)5-8-21(26)24-13-15-3-7-19(18(22)11-15)25-10-9-23-14-25/h3-12,14H,13H2,1-2H3,(H,24,26)/b8-5+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 381.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 60585064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).