3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide

C21H20FN3O3 — CID 55983180

IUPAC3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide
SMILESCCOc1cc(C=CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)ccc1OC
InChIInChI=1S/C21H20FN3O3/c1-3-28-20-12-15(4-8-19(20)27-2)5-9-21(26)24-16-6-7-18(17(22)13-16)25-11-10-23-14-25/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyGVVDKVAXRCNXNR-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.07
Rot. Bonds7

About 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide

3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide (PubChem CID 55983180) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide
PubChem CID55983180
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide
SMILESCCOc1cc(C=CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)ccc1OC
InChIInChI=1S/C21H20FN3O3/c1-3-28-20-12-15(4-8-19(20)27-2)5-9-21(26)24-16-6-7-18(17(22)13-16)25-11-10-23-14-25/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyGVVDKVAXRCNXNR-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[4-(2-imidazol-1-ylethoxy)phenyl]prop-2-enamide
CID 166198744
(E)-N-[4-(dimethylamino)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 78776552
2-[4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 45346201
N-(3-fluoro-4-imidazol-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 47059878
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
(E)-N-[4-(2-amino-2-oxoethyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 55620260
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 60613245
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide (CID 55983180) is 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide is CCOc1cc(C=CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide?
The InChIKey is GVVDKVAXRCNXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-3-28-20-12-15(4-8-19(20)27-2)5-9-21(26)24-16-6-7-18(17(22)13-16)25-11-10-23-14-25/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide?
3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide has a molecular weight of 381.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 55983180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).