(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

C23H26N2O4 — CID 7972171

IUPAC(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H26N2O4/c1-16(2)11-12-29-21-10-5-17(14-22(21)28-4)13-18(15-24)23(26)25-19-6-8-20(27-3)9-7-19/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,26)/b18-13+
InChIKeyYXBKPMHOOWIVDF-QGOAFFKASA-N
MW394.47 g/mol
LogP4.67
Rot. Bonds9

About (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 7972171) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID7972171
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H26N2O4/c1-16(2)11-12-29-21-10-5-17(14-22(21)28-4)13-18(15-24)23(26)25-19-6-8-20(27-3)9-7-19/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,26)/b18-13+
InChIKeyYXBKPMHOOWIVDF-QGOAFFKASA-N
XLogP4.67
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.67
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

(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 7972171) is (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCC(C)C)c(OC)c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is YXBKPMHOOWIVDF-QGOAFFKASA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(2)11-12-29-21-10-5-17(14-22(21)28-4)13-18(15-24)23(26)25-19-6-8-20(27-3)9-7-19/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,26)/b18-13+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 394.47 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7972171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).