(4-nitrophenyl)methyl 4-phenylbenzoate

C20H15NO4 — CID 2418222

IUPAC(4-nitrophenyl)methyl 4-phenylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H15NO4/c22-20(25-14-15-6-12-19(13-7-15)21(23)24)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyANGJDSMQSWARLS-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.62
Rot. Bonds5

About (4-nitrophenyl)methyl 4-phenylbenzoate

(4-nitrophenyl)methyl 4-phenylbenzoate (PubChem CID 2418222) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-phenylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-phenylbenzoate
PubChem CID2418222
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(4-nitrophenyl)methyl 4-phenylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H15NO4/c22-20(25-14-15-6-12-19(13-7-15)21(23)24)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyANGJDSMQSWARLS-UHFFFAOYSA-N
XLogP4.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-phenylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-phenylbenzoate (CID 2418222) is (4-nitrophenyl)methyl 4-phenylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-phenylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-phenylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-phenylbenzoate?
The InChIKey is ANGJDSMQSWARLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-20(25-14-15-6-12-19(13-7-15)21(23)24)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13H,14H2.
What are the key properties of (4-nitrophenyl)methyl 4-phenylbenzoate?
(4-nitrophenyl)methyl 4-phenylbenzoate has a molecular weight of 333.34 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-phenylbenzoate is sourced from PubChem (CID 2418222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).