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

C40H33NO5 — CID 67614321

IUPAC(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESCOc1ccc(/C(=C/C#N)c2cccc3ccccc23)cc1OC.COc1ccc(C(=O)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C21H17NO2.C19H16O3/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;1-21-17-11-10-14(12-18(17)22-2)19(20)16-9-5-7-13-6-3-4-8-15(13)16/h3-12,14H,1-2H3;3-12H,1-2H3/b18-12-;
InChIKeyGGLXYAJIIYVFNZ-UWRQUICRSA-N
MW607.71 g/mol
LogP8.90
Rot. Bonds8

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

(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 67614321) has the molecular formula C40H33NO5 and a molecular weight of 607.71 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID67614321
Molecular FormulaC40H33NO5
Molecular Weight607.71 g/mol
Exact Mass607.24
IUPAC Name(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESCOc1ccc(/C(=C/C#N)c2cccc3ccccc23)cc1OC.COc1ccc(C(=O)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C21H17NO2.C19H16O3/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;1-21-17-11-10-14(12-18(17)22-2)19(20)16-9-5-7-13-6-3-4-8-15(13)16/h3-12,14H,1-2H3;3-12H,1-2H3/b18-12-;
InChIKeyGGLXYAJIIYVFNZ-UWRQUICRSA-N
XLogP8.90
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
[6-methoxy-5-[2-methoxy-6-(naphthalene-1-carbonyl)naphthalen-1-yl]naphthalen-2-yl]-naphthalen-1-ylmethanone
CID 101460356
3-(3,4-dimethoxybenzoyl)-2-methoxybenzaldehyde
CID 140507897
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
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
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
N'-(4-butoxy-3-methoxybenzoyl)naphthalene-1-carbohydrazide
CID 26621633
(2,7-dimethoxynaphthalen-1-yl)-naphthalen-1-ylmethanone
CID 139085652

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile (CID 67614321) is (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile is COc1ccc(/C(=C/C#N)c2cccc3ccccc23)cc1OC.COc1ccc(C(=O)c2cccc3ccccc23)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is GGLXYAJIIYVFNZ-UWRQUICRSA-N. The full InChI is InChI=1S/C21H17NO2.C19H16O3/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;1-21-17-11-10-14(12-18(17)22-2)19(20)16-9-5-7-13-6-3-4-8-15(13)16/h3-12,14H,1-2H3;3-12H,1-2H3/b18-12-;.
What are the key properties of (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile?
(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 607.71 g/mol, XLogP of 8.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 67614321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).