2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C24H22N2O4 — CID 41311295

IUPAC2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H22N2O4/c25-16-20-4-2-1-3-17(20)6-8-23(27)26-11-9-18(10-12-26)24(28)19-5-7-21-22(15-19)30-14-13-29-21/h1-8,15,18H,9-14H2/b8-6+
InChIKeyVLCWOGRJERVMMA-SOFGYWHQSA-N
MW402.45 g/mol
LogP3.46
Rot. Bonds4

About 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 41311295) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID41311295
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H22N2O4/c25-16-20-4-2-1-3-17(20)6-8-23(27)26-11-9-18(10-12-26)24(28)19-5-7-21-22(15-19)30-14-13-29-21/h1-8,15,18H,9-14H2/b8-6+
InChIKeyVLCWOGRJERVMMA-SOFGYWHQSA-N
XLogP3.46
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 41310449
(E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 41310868
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 33368738
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 33367967
5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 133369997
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(9H-fluoren-9-yl)piperidin-4-yl]methanone
CID 52679341
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 41311295) is 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is VLCWOGRJERVMMA-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H22N2O4/c25-16-20-4-2-1-3-17(20)6-8-23(27)26-11-9-18(10-12-26)24(28)19-5-7-21-22(15-19)30-14-13-29-21/h1-8,15,18H,9-14H2/b8-6+.
What are the key properties of 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 41311295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).