(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile

C31H27NO2 — CID 126331257

IUPAC(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)c2cccc3ccccc23)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C31H27NO2/c1-3-11-26-18-24(19-27(21-32)29-17-10-15-25-14-8-9-16-28(25)29)20-30(33-4-2)31(26)34-22-23-12-6-5-7-13-23/h3,5-10,12-20H,1,4,11,22H2,2H3/b27-19+
InChIKeyWYYLHEAERNKXSM-ZXVVBBHZSA-N
MW445.56 g/mol
LogP7.61
Rot. Bonds9

About (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile

(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile (PubChem CID 126331257) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
PubChem CID126331257
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Name(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)c2cccc3ccccc23)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C31H27NO2/c1-3-11-26-18-24(19-27(21-32)29-17-10-15-25-14-8-9-16-28(25)29)20-30(33-4-2)31(26)34-22-23-12-6-5-7-13-23/h3,5-10,12-20H,1,4,11,22H2,2H3/b27-19+
InChIKeyWYYLHEAERNKXSM-ZXVVBBHZSA-N
XLogP7.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126078579
(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124551685
(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126340131
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126070664
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
CID 3933516
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126375979
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375266
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile (CID 126331257) is (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2cccc3ccccc23)cc(OCC)c1OCc1ccccc1.
What is the InChIKey of (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is WYYLHEAERNKXSM-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H27NO2/c1-3-11-26-18-24(19-27(21-32)29-17-10-15-25-14-8-9-16-28(25)29)20-30(33-4-2)31(26)34-22-23-12-6-5-7-13-23/h3,5-10,12-20H,1,4,11,22H2,2H3/b27-19+.
What are the key properties of (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 445.56 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 126331257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).