(3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one

C17H11Cl2NO — CID 12577677

IUPAC(3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one
SMILESO=C1NC(c2ccc(Cl)c(Cl)c2)=C/C1=C\c1ccccc1
InChIInChI=1S/C17H11Cl2NO/c18-14-7-6-12(9-15(14)19)16-10-13(17(21)20-16)8-11-4-2-1-3-5-11/h1-10H,(H,20,21)/b13-8+
InChIKeySIEZYAOVSXOATH-MDWZMJQESA-N
MW316.19 g/mol
LogP4.55
Rot. Bonds2

About (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one

(3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one (PubChem CID 12577677) has the molecular formula C17H11Cl2NO and a molecular weight of 316.19 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one
PubChem CID12577677
Molecular FormulaC17H11Cl2NO
Molecular Weight316.19 g/mol
Exact Mass315.02
IUPAC Name(3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one
SMILESO=C1NC(c2ccc(Cl)c(Cl)c2)=C/C1=C\c1ccccc1
InChIInChI=1S/C17H11Cl2NO/c18-14-7-6-12(9-15(14)19)16-10-13(17(21)20-16)8-11-4-2-1-3-5-11/h1-10H,(H,20,21)/b13-8+
InChIKeySIEZYAOVSXOATH-MDWZMJQESA-N
XLogP4.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-N-(3-ethylphenyl)acrylamide
CID 844231
2-(3-benzylamino-2-oxo-1,2-dihydropyridin-1-yl)-N-(3,4-dichlorobenzyl)acetamide
CID 44241632
4-(3-chlorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656382
2-[3-[(3-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 127028744
2-[3-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 127028745
1-Benzyl-5-[2-(3,4-dichloro-phenyl)-ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10094022
2(1H)-Pyridinone, 4-(4-chlorophenyl)-6-phenyl-
CID 724622
4,6-Bis(4-chlorophenyl)-2-hydroxynicotinonitrile
CID 1488646
(E)-N-benzyl-3-(2,3-dichlorophenyl)prop-2-enamide
CID 8713232
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-phenylprop-2-enamide
CID 71508327
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 71508328
(E)-3-(4-chlorophenyl)-2-cyano-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 71508329

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one?
The IUPAC name of (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one (CID 12577677) is (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one is O=C1NC(c2ccc(Cl)c(Cl)c2)=C/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one?
The InChIKey is SIEZYAOVSXOATH-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11Cl2NO/c18-14-7-6-12(9-15(14)19)16-10-13(17(21)20-16)8-11-4-2-1-3-5-11/h1-10H,(H,20,21)/b13-8+.
What are the key properties of (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one?
(3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one has a molecular weight of 316.19 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-(3,4-dichlorophenyl)-1H-pyrrol-2-one is sourced from PubChem (CID 12577677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).