2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile

C21H22N2O3 — CID 155339286

IUPAC2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cn2c(C)cc(=O)cc2C)cc1OCC1CC1
InChIInChI=1S/C21H22N2O3/c1-14-8-19(24)9-15(2)23(14)12-18(11-22)17-6-7-20(25-3)21(10-17)26-13-16-4-5-16/h6-10,12,16H,4-5,13H2,1-3H3
InChIKeyURKMASJKHXXJHZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile

2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile (PubChem CID 155339286) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile
PubChem CID155339286
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cn2c(C)cc(=O)cc2C)cc1OCC1CC1
InChIInChI=1S/C21H22N2O3/c1-14-8-19(24)9-15(2)23(14)12-18(11-22)17-6-7-20(25-3)21(10-17)26-13-16-4-5-16/h6-10,12,16H,4-5,13H2,1-3H3
InChIKeyURKMASJKHXXJHZ-UHFFFAOYSA-N
XLogP3.78
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile
CID 152965420
1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-iminoethyl]-2,6-dimethylpyridin-4-one
CID 175391397
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
3-(cyclopropylmethoxy)-N-(3-formyl-2-methylcyclopenten-1-yl)-4-methoxybenzamide
CID 175241657
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-4H-pyrido[1,2-e][1,2,5]oxadiazin-8-one
CID 147731137
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
4-(chloromethyl)-2-(cyclopropylmethoxy)-1-methoxybenzene
CID 22456846
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile (CID 155339286) is 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile is COc1ccc(C(C#N)=Cn2c(C)cc(=O)cc2C)cc1OCC1CC1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile?
The InChIKey is URKMASJKHXXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-8-19(24)9-15(2)23(14)12-18(11-22)17-6-7-20(25-3)21(10-17)26-13-16-4-5-16/h6-10,12,16H,4-5,13H2,1-3H3.
What are the key properties of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile?
2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile has a molecular weight of 350.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,6-dimethyl-4-oxo-1-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 155339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).