(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate

C21H16N2O5 — CID 122605255

IUPAC(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
SMILESO=C(Nc1ccccc1)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O5/c24-20(22-16-6-2-1-3-7-16)18-8-4-5-9-19(18)21(25)28-14-15-10-12-17(13-11-15)23(26)27/h1-13H,14H2,(H,22,24)
InChIKeyOSOLDZWHAKRXTN-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.20
Rot. Bonds6

About (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate

(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate (PubChem CID 122605255) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
PubChem CID122605255
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
SMILESO=C(Nc1ccccc1)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O5/c24-20(22-16-6-2-1-3-7-16)18-8-4-5-9-19(18)21(25)28-14-15-10-12-17(13-11-15)23(26)27/h1-13H,14H2,(H,22,24)
InChIKeyOSOLDZWHAKRXTN-UHFFFAOYSA-N
XLogP4.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.20
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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 2-benzoylbenzoate
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CID 2363210
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
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(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
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[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
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CID 3091025

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate (CID 122605255) is (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate is O=C(Nc1ccccc1)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate?
The InChIKey is OSOLDZWHAKRXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-20(22-16-6-2-1-3-7-16)18-8-4-5-9-19(18)21(25)28-14-15-10-12-17(13-11-15)23(26)27/h1-13H,14H2,(H,22,24).
What are the key properties of (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate?
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate has a molecular weight of 376.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate is sourced from PubChem (CID 122605255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).