methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate

C23H20N2O3 — CID 38162313

IUPACmethyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3(C#N)CCCC3)c2)c1
InChIInChI=1S/C23H20N2O3/c1-28-21(26)19-8-4-6-17(14-19)10-11-18-7-5-9-20(15-18)25-22(27)23(16-24)12-2-3-13-23/h4-9,14-15H,2-3,12-13H2,1H3,(H,25,27)
InChIKeyYWHRUGXTFURCAH-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate (PubChem CID 38162313) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
PubChem CID38162313
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Namemethyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3(C#N)CCCC3)c2)c1
InChIInChI=1S/C23H20N2O3/c1-28-21(26)19-8-4-6-17(14-19)10-11-18-7-5-9-20(15-18)25-22(27)23(16-24)12-2-3-13-23/h4-9,14-15H,2-3,12-13H2,1H3,(H,25,27)
InChIKeyYWHRUGXTFURCAH-UHFFFAOYSA-N
XLogP3.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
3-[(1-cyanocyclopentanecarbonyl)amino]benzamide
CID 51246637
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
1-cyano-N-(3-ethylphenyl)cyclohexane-1-carboxamide
CID 61458989
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 29240913
1-cyano-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 31841999
1-cyano-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 78994979
N-(3-chloro-4-methoxyphenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458949
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate (CID 38162313) is methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3(C#N)CCCC3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is YWHRUGXTFURCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-28-21(26)19-8-4-6-17(14-19)10-11-18-7-5-9-20(15-18)25-22(27)23(16-24)12-2-3-13-23/h4-9,14-15H,2-3,12-13H2,1H3,(H,25,27).
What are the key properties of methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 372.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 38162313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).