(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one

C23H22ClNO2 — CID 143188042

IUPAC(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
SMILESC=C(C)/C=C1/CN(Cc2ccc(Oc3ccccc3)cc2)C(=O)/C1=C(/C)Cl
InChIInChI=1S/C23H22ClNO2/c1-16(2)13-19-15-25(23(26)22(19)17(3)24)14-18-9-11-21(12-10-18)27-20-7-5-4-6-8-20/h4-13H,1,14-15H2,2-3H3/b19-13-,22-17-
InChIKeyZYXBMWIBRWNRBC-YDHWRROCSA-N
MW379.89 g/mol
LogP5.84
Rot. Bonds5

About (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one

(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 143188042) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID143188042
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
SMILESC=C(C)/C=C1/CN(Cc2ccc(Oc3ccccc3)cc2)C(=O)/C1=C(/C)Cl
InChIInChI=1S/C23H22ClNO2/c1-16(2)13-19-15-25(23(26)22(19)17(3)24)14-18-9-11-21(12-10-18)27-20-7-5-4-6-8-20/h4-13H,1,14-15H2,2-3H3/b19-13-,22-17-
InChIKeyZYXBMWIBRWNRBC-YDHWRROCSA-N
XLogP5.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one (CID 143188042) is (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one is C=C(C)/C=C1/CN(Cc2ccc(Oc3ccccc3)cc2)C(=O)/C1=C(/C)Cl.
What is the InChIKey of (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ZYXBMWIBRWNRBC-YDHWRROCSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-16(2)13-19-15-25(23(26)22(19)17(3)24)14-18-9-11-21(12-10-18)27-20-7-5-4-6-8-20/h4-13H,1,14-15H2,2-3H3/b19-13-,22-17-.
What are the key properties of (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 379.89 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 143188042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).