(4-nitrophenyl)methyl 2-benzoylbenzoate

C21H15NO5 — CID 4601461

IUPAC(4-nitrophenyl)methyl 2-benzoylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H15NO5/c23-20(16-6-2-1-3-7-16)18-8-4-5-9-19(18)21(24)27-14-15-10-12-17(13-11-15)22(25)26/h1-13H,14H2
InChIKeyWCZOWVFCHMYTLZ-UHFFFAOYSA-N
MW361.35 g/mol
LogP4.18
Rot. Bonds6

About (4-nitrophenyl)methyl 2-benzoylbenzoate

(4-nitrophenyl)methyl 2-benzoylbenzoate (PubChem CID 4601461) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-benzoylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-benzoylbenzoate
PubChem CID4601461
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name(4-nitrophenyl)methyl 2-benzoylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H15NO5/c23-20(16-6-2-1-3-7-16)18-8-4-5-9-19(18)21(24)27-14-15-10-12-17(13-11-15)22(25)26/h1-13H,14H2
InChIKeyWCZOWVFCHMYTLZ-UHFFFAOYSA-N
XLogP4.18
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
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
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-benzoylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-benzoylbenzoate (CID 4601461) is (4-nitrophenyl)methyl 2-benzoylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-benzoylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-benzoylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-benzoylbenzoate?
The InChIKey is WCZOWVFCHMYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c23-20(16-6-2-1-3-7-16)18-8-4-5-9-19(18)21(24)27-14-15-10-12-17(13-11-15)22(25)26/h1-13H,14H2.
What are the key properties of (4-nitrophenyl)methyl 2-benzoylbenzoate?
(4-nitrophenyl)methyl 2-benzoylbenzoate has a molecular weight of 361.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-benzoylbenzoate is sourced from PubChem (CID 4601461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).