(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile

C29H25NO2 — CID 21375094

IUPAC(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1OCc1ccc2ccccc2c1
InChIInChI=1S/C29H25NO2/c1-3-31-29-18-22(16-27(19-30)25-12-8-21(2)9-13-25)11-15-28(29)32-20-23-10-14-24-6-4-5-7-26(24)17-23/h4-18H,3,20H2,1-2H3/b27-16-
InChIKeyIWMRIWOBDIBDBB-YUMHPJSZSA-N
MW419.52 g/mol
LogP7.19
Rot. Bonds7

About (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375094) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375094
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1OCc1ccc2ccccc2c1
InChIInChI=1S/C29H25NO2/c1-3-31-29-18-22(16-27(19-30)25-12-8-21(2)9-13-25)11-15-28(29)32-20-23-10-14-24-6-4-5-7-26(24)17-23/h4-18H,3,20H2,1-2H3/b27-16-
InChIKeyIWMRIWOBDIBDBB-YUMHPJSZSA-N
XLogP7.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 3816845
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375094) is (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1OCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is IWMRIWOBDIBDBB-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H25NO2/c1-3-31-29-18-22(16-27(19-30)25-12-8-21(2)9-13-25)11-15-28(29)32-20-23-10-14-24-6-4-5-7-26(24)17-23/h4-18H,3,20H2,1-2H3/b27-16-.
What are the key properties of (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 419.52 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).