(2-benzyl-4-chlorophenyl) 3-nitrobenzoate

C20H14ClNO4 — CID 7924199

IUPAC(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClNO4/c21-17-9-10-19(16(12-17)11-14-5-2-1-3-6-14)26-20(23)15-7-4-8-18(13-15)22(24)25/h1-10,12-13H,11H2
InChIKeyGHDOEHAVNWXXDT-UHFFFAOYSA-N
MW367.79 g/mol
LogP5.06
Rot. Bonds5

About (2-benzyl-4-chlorophenyl) 3-nitrobenzoate

(2-benzyl-4-chlorophenyl) 3-nitrobenzoate (PubChem CID 7924199) has the molecular formula C20H14ClNO4 and a molecular weight of 367.79 g/mol. Its IUPAC name is (2-benzyl-4-chlorophenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
PubChem CID7924199
Molecular FormulaC20H14ClNO4
Molecular Weight367.79 g/mol
Exact Mass367.06
IUPAC Name(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClNO4/c21-17-9-10-19(16(12-17)11-14-5-2-1-3-6-14)26-20(23)15-7-4-8-18(13-15)22(24)25/h1-10,12-13H,11H2
InChIKeyGHDOEHAVNWXXDT-UHFFFAOYSA-N
XLogP5.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.79
LogP ≤ 55.06
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid
CID 71383594
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-benzyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 27662653
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-chlorophenyl) 3-nitrobenzoate?
The IUPAC name of (2-benzyl-4-chlorophenyl) 3-nitrobenzoate (CID 7924199) is (2-benzyl-4-chlorophenyl) 3-nitrobenzoate.
What is the SMILES notation for (2-benzyl-4-chlorophenyl) 3-nitrobenzoate?
The canonical SMILES for (2-benzyl-4-chlorophenyl) 3-nitrobenzoate is O=C(Oc1ccc(Cl)cc1Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-benzyl-4-chlorophenyl) 3-nitrobenzoate?
The InChIKey is GHDOEHAVNWXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4/c21-17-9-10-19(16(12-17)11-14-5-2-1-3-6-14)26-20(23)15-7-4-8-18(13-15)22(24)25/h1-10,12-13H,11H2.
What are the key properties of (2-benzyl-4-chlorophenyl) 3-nitrobenzoate?
(2-benzyl-4-chlorophenyl) 3-nitrobenzoate has a molecular weight of 367.79 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-chlorophenyl) 3-nitrobenzoate is sourced from PubChem (CID 7924199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).