(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C34H32N2O3 — CID 126236339

IUPAC(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCc1cccc2ccccc12
InChIInChI=1S/C34H32N2O3/c1-4-12-28-19-25(20-30(22-35)34(37)36-24(3)26-13-7-6-8-14-26)21-32(38-5-2)33(28)39-23-29-17-11-16-27-15-9-10-18-31(27)29/h4,6-11,13-21,24H,1,5,12,23H2,2-3H3,(H,36,37)/b30-20-/t24-/m1/s1
InChIKeyWZTCDJOKOFFKSG-BGQFGOBASA-N
MW516.64 g/mol
LogP7.33
Rot. Bonds11

About (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126236339) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126236339
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCc1cccc2ccccc12
InChIInChI=1S/C34H32N2O3/c1-4-12-28-19-25(20-30(22-35)34(37)36-24(3)26-13-7-6-8-14-26)21-32(38-5-2)33(28)39-23-29-17-11-16-27-15-9-10-18-31(27)29/h4,6-11,13-21,24H,1,5,12,23H2,2-3H3,(H,36,37)/b30-20-/t24-/m1/s1
InChIKeyWZTCDJOKOFFKSG-BGQFGOBASA-N
XLogP7.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235523
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
methyl 4-[[(E)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enoyl]amino]benzoate
CID 126079548
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126249108
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248155
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
CID 126081695
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245757
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 171138880
(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126236339) is (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCc1cccc2ccccc12.
What is the InChIKey of (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is WZTCDJOKOFFKSG-BGQFGOBASA-N. The full InChI is InChI=1S/C34H32N2O3/c1-4-12-28-19-25(20-30(22-35)34(37)36-24(3)26-13-7-6-8-14-26)21-32(38-5-2)33(28)39-23-29-17-11-16-27-15-9-10-18-31(27)29/h4,6-11,13-21,24H,1,5,12,23H2,2-3H3,(H,36,37)/b30-20-/t24-/m1/s1.
What are the key properties of (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 516.64 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126236339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).