(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene

C23H27NO — CID 158078425

IUPAC(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene
SMILESC=C1C(C)/C(=C/c2ccccc2)C(=O)N1C.Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H15NO.C9H12/c1-10-11(2)15(3)14(16)13(10)9-12-7-5-4-6-8-12;1-7-4-5-8(2)9(3)6-7/h4-10H,2H2,1,3H3;4-6H,1-3H3/b13-9-;
InChIKeyFMQPFTIGGUQTKV-CHHCPSLASA-N
MW333.48 g/mol
LogP5.30
Rot. Bonds1

About (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene

(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene (PubChem CID 158078425) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene
PubChem CID158078425
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene
SMILESC=C1C(C)/C(=C/c2ccccc2)C(=O)N1C.Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H15NO.C9H12/c1-10-11(2)15(3)14(16)13(10)9-12-7-5-4-6-8-12;1-7-4-5-8(2)9(3)6-7/h4-10H,2H2,1,3H3;4-6H,1-3H3/b13-9-;
InChIKeyFMQPFTIGGUQTKV-CHHCPSLASA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene?
The IUPAC name of (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene (CID 158078425) is (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene.
What is the SMILES notation for (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene?
The canonical SMILES for (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene is C=C1C(C)/C(=C/c2ccccc2)C(=O)N1C.Cc1ccc(C)c(C)c1.
What is the InChIKey of (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene?
The InChIKey is FMQPFTIGGUQTKV-CHHCPSLASA-N. The full InChI is InChI=1S/C14H15NO.C9H12/c1-10-11(2)15(3)14(16)13(10)9-12-7-5-4-6-8-12;1-7-4-5-8(2)9(3)6-7/h4-10H,2H2,1,3H3;4-6H,1-3H3/b13-9-;.
What are the key properties of (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene?
(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene has a molecular weight of 333.48 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one;1,2,4-trimethylbenzene is sourced from PubChem (CID 158078425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).