3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide

C24H21NO3 — CID 11595859

IUPAC3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C#CCC2(O)C=CC(=O)/C2=C/c2ccccc2)c1
InChIInChI=1S/C24H21NO3/c1-25(2)23(27)20-12-6-10-18(16-20)11-7-14-24(28)15-13-22(26)21(24)17-19-8-4-3-5-9-19/h3-6,8-10,12-13,15-17,28H,14H2,1-2H3/b21-17-
InChIKeyZMNCUZGZELMGPW-FXBPSFAMSA-N
MW371.44 g/mol
LogP3.08
Rot. Bonds3

About 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide

3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 11595859) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID11595859
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C#CCC2(O)C=CC(=O)/C2=C/c2ccccc2)c1
InChIInChI=1S/C24H21NO3/c1-25(2)23(27)20-12-6-10-18(16-20)11-7-14-24(28)15-13-22(26)21(24)17-19-8-4-3-5-9-19/h3-6,8-10,12-13,15-17,28H,14H2,1-2H3/b21-17-
InChIKeyZMNCUZGZELMGPW-FXBPSFAMSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
CID 11646946
3-[(E)-1,2-diphenylethenyl]-N,N-dimethylbenzamide
CID 121493703
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
CID 168599152
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide
CID 166024281
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one
CID 11603168
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54922346
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide (CID 11595859) is 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C#CCC2(O)C=CC(=O)/C2=C/c2ccccc2)c1.
What is the InChIKey of 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is ZMNCUZGZELMGPW-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H21NO3/c1-25(2)23(27)20-12-6-10-18(16-20)11-7-14-24(28)15-13-22(26)21(24)17-19-8-4-3-5-9-19/h3-6,8-10,12-13,15-17,28H,14H2,1-2H3/b21-17-.
What are the key properties of 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 371.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 11595859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).