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

C25H19NO5 — CID 55758820

IUPACmethyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(C(=O)OC)c3)c2)c1
InChIInChI=1S/C25H19NO5/c1-30-24(28)20-9-3-6-17(14-20)12-13-18-7-4-11-22(15-18)26-23(27)19-8-5-10-21(16-19)25(29)31-2/h3-11,14-16H,1-2H3,(H,26,27)
InChIKeyRBQOLZIWIQNQOS-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.91
Rot. Bonds4

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

methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate (PubChem CID 55758820) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
PubChem CID55758820
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Namemethyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(C(=O)OC)c3)c2)c1
InChIInChI=1S/C25H19NO5/c1-30-24(28)20-9-3-6-17(14-20)12-13-18-7-4-11-22(15-18)26-23(27)19-8-5-10-21(16-19)25(29)31-2/h3-11,14-16H,1-2H3,(H,26,27)
InChIKeyRBQOLZIWIQNQOS-UHFFFAOYSA-N
XLogP3.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 38088094
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
CID 38087089
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46539284
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate (CID 55758820) is methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(C(=O)OC)c3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is RBQOLZIWIQNQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-30-24(28)20-9-3-6-17(14-20)12-13-18-7-4-11-22(15-18)26-23(27)19-8-5-10-21(16-19)25(29)31-2/h3-11,14-16H,1-2H3,(H,26,27).
What are the key properties of methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 413.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 55758820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).