(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C22H17ClN2O5 — CID 18291785

IUPAC(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCc1ccc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C22H17ClN2O5/c1-14-6-8-15(9-7-14)13-30-22(27)18-4-2-3-5-20(18)24-21(26)17-11-10-16(25(28)29)12-19(17)23/h2-12H,13H2,1H3,(H,24,26)
InChIKeyXVPWWOHDZQJWPK-UHFFFAOYSA-N
MW424.84 g/mol
LogP5.17
Rot. Bonds6

About (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 18291785) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID18291785
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCc1ccc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C22H17ClN2O5/c1-14-6-8-15(9-7-14)13-30-22(27)18-4-2-3-5-20(18)24-21(26)17-11-10-16(25(28)29)12-19(17)23/h2-12H,13H2,1H3,(H,24,26)
InChIKeyXVPWWOHDZQJWPK-UHFFFAOYSA-N
XLogP5.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.84
LogP ≤ 55.17
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-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43033394
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 18291785) is (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is Cc1ccc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is XVPWWOHDZQJWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-14-6-8-15(9-7-14)13-30-22(27)18-4-2-3-5-20(18)24-21(26)17-11-10-16(25(28)29)12-19(17)23/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 424.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 18291785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).