3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide

C26H23NO3 — CID 11646946

IUPAC3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C#CCC2(O)C=CC(=O)/C2=C/C=C/c2ccccc2)c1
InChIInChI=1S/C26H23NO3/c1-27(2)25(29)22-14-6-12-21(19-22)13-8-17-26(30)18-16-24(28)23(26)15-7-11-20-9-4-3-5-10-20/h3-7,9-12,14-16,18-19,30H,17H2,1-2H3/b11-7+,23-15-
InChIKeyUZGXXWNTQBUSCE-NMHLAVMBSA-N
MW397.47 g/mol
LogP3.64
Rot. Bonds4

About 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide

3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 11646946) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID11646946
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C#CCC2(O)C=CC(=O)/C2=C/C=C/c2ccccc2)c1
InChIInChI=1S/C26H23NO3/c1-27(2)25(29)22-14-6-12-21(19-22)13-8-17-26(30)18-16-24(28)23(26)15-7-11-20-9-4-3-5-10-20/h3-7,9-12,14-16,18-19,30H,17H2,1-2H3/b11-7+,23-15-
InChIKeyUZGXXWNTQBUSCE-NMHLAVMBSA-N
XLogP3.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.64
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)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
CID 11595859
3-[(E)-1,2-diphenylethenyl]-N,N-dimethylbenzamide
CID 121493703
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
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
N,N-dimethyl-3-[3-(methylamino)prop-1-enyl]benzamide
CID 169474233
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
CID 168599152
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54922346
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 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) is 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C#CCC2(O)C=CC(=O)/C2=C/C=C/c2ccccc2)c1.
What is the InChIKey of 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is UZGXXWNTQBUSCE-NMHLAVMBSA-N. The full InChI is InChI=1S/C26H23NO3/c1-27(2)25(29)22-14-6-12-21(19-22)13-8-17-26(30)18-16-24(28)23(26)15-7-11-20-9-4-3-5-10-20/h3-7,9-12,14-16,18-19,30H,17H2,1-2H3/b11-7+,23-15-.
What are the key properties of 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide?
3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 397.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5E)-1-hydroxy-4-oxo-5-[(E)-3-phenylprop-2-enylidene]cyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 11646946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).