3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile

C21H17NO2 — CID 54525996

IUPAC3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C21H17NO2/c1-23-20-11-10-16(14-21(20)24-2)18(12-13-22)19-9-5-7-15-6-3-4-8-17(15)19/h3-12,14H,1-2H3
InChIKeyYTDQELRPKJRBRZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.81
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile

3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 54525996) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID54525996
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C21H17NO2/c1-23-20-11-10-16(14-21(20)24-2)18(12-13-22)19-9-5-7-15-6-3-4-8-17(15)19/h3-12,14H,1-2H3
InChIKeyYTDQELRPKJRBRZ-UHFFFAOYSA-N
XLogP4.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 67614321
3-(2,3-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 69348718
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
CID 11544719
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile (CID 54525996) is 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile is COc1ccc(C(=CC#N)c2cccc3ccccc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is YTDQELRPKJRBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-23-20-11-10-16(14-21(20)24-2)18(12-13-22)19-9-5-7-15-6-3-4-8-17(15)19/h3-12,14H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 315.37 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 54525996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).