(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate

C22H18N2O5 — CID 3916843

IUPAC(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)OCc3cccc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C22H18N2O5/c1-15-5-2-7-17(11-15)21(25)23-19-9-4-8-18(13-19)22(26)29-14-16-6-3-10-20(12-16)24(27)28/h2-13H,14H2,1H3,(H,23,25)
InChIKeyIVQSPZQXOGRXSH-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.51
Rot. Bonds6

About (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate

(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate (PubChem CID 3916843) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
PubChem CID3916843
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)OCc3cccc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C22H18N2O5/c1-15-5-2-7-17(11-15)21(25)23-19-9-4-8-18(13-19)22(26)29-14-16-6-3-10-20(12-16)24(27)28/h2-13H,14H2,1H3,(H,23,25)
InChIKeyIVQSPZQXOGRXSH-UHFFFAOYSA-N
XLogP4.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.51
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

(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate (CID 3916843) is (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate is Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cccc([N+](=O)[O-])c3)c2)c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate?
The InChIKey is IVQSPZQXOGRXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-15-5-2-7-17(11-15)21(25)23-19-9-4-8-18(13-19)22(26)29-14-16-6-3-10-20(12-16)24(27)28/h2-13H,14H2,1H3,(H,23,25).
What are the key properties of (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate?
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate has a molecular weight of 390.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 3916843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).