methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate

C21H16N2O5 — CID 26727539

IUPACmethyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O5/c1-28-21(25)16-11-15(12-17(13-16)23(26)27)20(24)22-19-10-6-5-9-18(19)14-7-3-2-4-8-14/h2-13H,1H3,(H,22,24)
InChIKeyIJJUAYDZAMICRH-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.30
Rot. Bonds5

About methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate

methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate (PubChem CID 26727539) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
PubChem CID26727539
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Namemethyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O5/c1-28-21(25)16-11-15(12-17(13-16)23(26)27)20(24)22-19-10-6-5-9-18(19)14-7-3-2-4-8-14/h2-13H,1H3,(H,22,24)
InChIKeyIJJUAYDZAMICRH-UHFFFAOYSA-N
XLogP4.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.30
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'}

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Related Compounds

methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate
CID 41369481
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
CID 30887094
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate (CID 26727539) is methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate?
The InChIKey is IJJUAYDZAMICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-28-21(25)16-11-15(12-17(13-16)23(26)27)20(24)22-19-10-6-5-9-18(19)14-7-3-2-4-8-14/h2-13H,1H3,(H,22,24).
What are the key properties of methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate?
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate has a molecular weight of 376.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate is sourced from PubChem (CID 26727539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).