(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide

C25H24N2O4 — CID 8865996

IUPAC(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
SMILESCCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H24N2O4/c1-4-13-31-22-11-9-17-7-5-6-8-20(17)21(22)14-18(16-26)25(28)27-19-10-12-23(29-2)24(15-19)30-3/h5-12,14-15H,4,13H2,1-3H3,(H,27,28)/b18-14+
InChIKeyQYUKIUMHSYUUDQ-NBVRZTHBSA-N
MW416.48 g/mol
LogP5.19
Rot. Bonds8

About (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide

(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide (PubChem CID 8865996) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
PubChem CID8865996
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
SMILESCCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H24N2O4/c1-4-13-31-22-11-9-17-7-5-6-8-20(17)21(22)14-18(16-26)25(28)27-19-10-12-23(29-2)24(15-19)30-3/h5-12,14-15H,4,13H2,1-3H3,(H,27,28)/b18-14+
InChIKeyQYUKIUMHSYUUDQ-NBVRZTHBSA-N
XLogP5.19
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(2-methoxynaphthalen-1-yl)-N-(4-methylphenyl)prop-2-enamide
CID 3578383
(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8866638
(Z)-2-cyano-3-(2-methoxynaphthalen-1-yl)-N-methylprop-2-enamide
CID 19183485
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24582653
2-cyano-3-(2-hydroxynaphthalen-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1269810
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide (CID 8865996) is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide is CCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is QYUKIUMHSYUUDQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-4-13-31-22-11-9-17-7-5-6-8-20(17)21(22)14-18(16-26)25(28)27-19-10-12-23(29-2)24(15-19)30-3/h5-12,14-15H,4,13H2,1-3H3,(H,27,28)/b18-14+.
What are the key properties of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 416.48 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 8865996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).