methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate

C23H15ClN2O5 — CID 38087089

IUPACmethyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)c1
InChIInChI=1S/C23H15ClN2O5/c1-31-23(28)17-6-2-4-15(12-17)8-9-16-5-3-7-18(13-16)25-22(27)20-14-19(26(29)30)10-11-21(20)24/h2-7,10-14H,1H3,(H,25,27)
InChIKeyVXYSJYOKMVDCJW-UHFFFAOYSA-N
MW434.84 g/mol
LogP4.69
Rot. Bonds4

About methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate (PubChem CID 38087089) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
PubChem CID38087089
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Namemethyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)c1
InChIInChI=1S/C23H15ClN2O5/c1-31-23(28)17-6-2-4-15(12-17)8-9-16-5-3-7-18(13-16)25-22(27)20-14-19(26(29)30)10-11-21(20)24/h2-7,10-14H,1H3,(H,25,27)
InChIKeyVXYSJYOKMVDCJW-UHFFFAOYSA-N
XLogP4.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
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 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
N-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 40510567
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
ethane;methyl 3-nitrobenzoate
CID 166455377
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate (CID 38087089) is methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is VXYSJYOKMVDCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c1-31-23(28)17-6-2-4-15(12-17)8-9-16-5-3-7-18(13-16)25-22(27)20-14-19(26(29)30)10-11-21(20)24/h2-7,10-14H,1H3,(H,25,27).
What are the key properties of methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 434.84 g/mol, XLogP of 4.69, 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-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 38087089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).