2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile

C22H19NO4 — CID 177256341

IUPAC2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile
SMILESCOc1ccc(C(C#N)CC(=O)c2ccc3ccccc3c2O)cc1OC
InChIInChI=1S/C22H19NO4/c1-26-20-10-8-15(12-21(20)27-2)16(13-23)11-19(24)18-9-7-14-5-3-4-6-17(14)22(18)25/h3-10,12,16,25H,11H2,1-2H3
InChIKeyCVTUCRJUNKYNHB-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.44
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile

2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile (PubChem CID 177256341) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile
PubChem CID177256341
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile
SMILESCOc1ccc(C(C#N)CC(=O)c2ccc3ccccc3c2O)cc1OC
InChIInChI=1S/C22H19NO4/c1-26-20-10-8-15(12-21(20)27-2)16(13-23)11-19(24)18-9-7-14-5-3-4-6-17(14)22(18)25/h3-10,12,16,25H,11H2,1-2H3
InChIKeyCVTUCRJUNKYNHB-UHFFFAOYSA-N
XLogP4.44
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727
3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 75641505
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzo[e][1]benzofuran-2-carboxamide
CID 94011908
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(1-bromonaphthalen-2-yl)oxy-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28579033
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 92679204
1-hydroxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 3617184
2-[bis(3,4-dimethoxyphenyl)methyl]naphthalene
CID 56601628
[(1S)-1-(3-methoxy-4-pyridinyl)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 11232536
(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 67614321
1-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 136742494

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile (CID 177256341) is 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile is COc1ccc(C(C#N)CC(=O)c2ccc3ccccc3c2O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile?
The InChIKey is CVTUCRJUNKYNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-20-10-8-15(12-21(20)27-2)16(13-23)11-19(24)18-9-7-14-5-3-4-6-17(14)22(18)25/h3-10,12,16,25H,11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile?
2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile has a molecular weight of 361.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile is sourced from PubChem (CID 177256341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).