(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H20FN3O3 — CID 60535776

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccccn2)c2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C24H20FN3O3/c1-30-23-16-18(5-11-22(23)31-15-13-26)6-12-24(29)28(17-20-4-2-3-14-27-20)21-9-7-19(25)8-10-21/h2-12,14,16H,15,17H2,1H3/b12-6+
InChIKeyALBWGIOGYWCGKD-WUXMJOGZSA-N
MW417.44 g/mol
LogP4.38
Rot. Bonds8

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 60535776) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID60535776
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccccn2)c2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C24H20FN3O3/c1-30-23-16-18(5-11-22(23)31-15-13-26)6-12-24(29)28(17-20-4-2-3-14-27-20)21-9-7-19(25)8-10-21/h2-12,14,16H,15,17H2,1H3/b12-6+
InChIKeyALBWGIOGYWCGKD-WUXMJOGZSA-N
XLogP4.38
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
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-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
N'-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 9332990
(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30278837
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986621
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 4805984
(E)-3-(4-butoxy-3-methoxyphenyl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55408748
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986614
(E)-N-(2-methoxyethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55979626

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 60535776) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2ccccn2)c2ccc(F)cc2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is ALBWGIOGYWCGKD-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-30-23-16-18(5-11-22(23)31-15-13-26)6-12-24(29)28(17-20-4-2-3-14-27-20)21-9-7-19(25)8-10-21/h2-12,14,16H,15,17H2,1H3/b12-6+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 417.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 60535776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).