(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile

C18H13NO3 — CID 6184524

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
SMILESCc1ccc(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H13NO3/c1-12-2-5-14(6-3-12)18(20)15(10-19)8-13-4-7-16-17(9-13)22-11-21-16/h2-9H,11H2,1H3/b15-8+
InChIKeyINBFSDQSDWGBOZ-OVCLIPMQSA-N
MW291.31 g/mol
LogP3.51
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile

(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile (PubChem CID 6184524) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
PubChem CID6184524
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
SMILESCc1ccc(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H13NO3/c1-12-2-5-14(6-3-12)18(20)15(10-19)8-13-4-7-16-17(9-13)22-11-21-16/h2-9H,11H2,1H3/b15-8+
InChIKeyINBFSDQSDWGBOZ-OVCLIPMQSA-N
XLogP3.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2926638
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile (CID 6184524) is (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile is Cc1ccc(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile?
The InChIKey is INBFSDQSDWGBOZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13NO3/c1-12-2-5-14(6-3-12)18(20)15(10-19)8-13-4-7-16-17(9-13)22-11-21-16/h2-9H,11H2,1H3/b15-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile?
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile has a molecular weight of 291.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile is sourced from PubChem (CID 6184524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).