(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C19H22N2O3 — CID 126372702

IUPAC(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O3/c1-4-7-15-10-14(12-17(23-2)18(15)24-3)11-16(13-20)19(22)21-8-5-6-9-21/h4,10-12H,1,5-9H2,2-3H3/b16-11+
InChIKeyQTNZJGYBRXURJO-LFIBNONCSA-N
MW326.40 g/mol
LogP2.96
Rot. Bonds6

About (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126372702) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126372702
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O3/c1-4-7-15-10-14(12-17(23-2)18(15)24-3)11-16(13-20)19(22)21-8-5-6-9-21/h4,10-12H,1,5-9H2,2-3H3/b16-11+
InChIKeyQTNZJGYBRXURJO-LFIBNONCSA-N
XLogP2.96
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534350
ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate
CID 126372755
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411
(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124530978
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 48913143
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126077664
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126372702) is (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is C=CCc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is QTNZJGYBRXURJO-LFIBNONCSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-7-15-10-14(12-17(23-2)18(15)24-3)11-16(13-20)19(22)21-8-5-6-9-21/h4,10-12H,1,5-9H2,2-3H3/b16-11+.
What are the key properties of (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 326.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126372702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).