2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile

C19H17NO3 — CID 10542761

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
SMILESCCc1ccc(C(=O)CC(C#N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO3/c1-2-13-3-5-14(6-4-13)17(21)9-16(11-20)15-7-8-18-19(10-15)23-12-22-18/h3-8,10,16H,2,9,12H2,1H3
InChIKeyHLCPNKORKQOCGO-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.86
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile

2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile (PubChem CID 10542761) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
PubChem CID10542761
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
SMILESCCc1ccc(C(=O)CC(C#N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO3/c1-2-13-3-5-14(6-4-13)17(21)9-16(11-20)15-7-8-18-19(10-15)23-12-22-18/h3-8,10,16H,2,9,12H2,1H3
InChIKeyHLCPNKORKQOCGO-UHFFFAOYSA-N
XLogP3.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
CID 10336303
(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 40823339
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 17138882
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile (CID 10542761) is 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile is CCc1ccc(C(=O)CC(C#N)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile?
The InChIKey is HLCPNKORKQOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-13-3-5-14(6-4-13)17(21)9-16(11-20)15-7-8-18-19(10-15)23-12-22-18/h3-8,10,16H,2,9,12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile?
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile has a molecular weight of 307.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 10542761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).