(2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate

C18H12ClNO7 — CID 4142008

IUPAC(2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OC1CCOC1=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClNO7/c19-13-6-5-10(9-14(13)20(24)25)16(21)11-3-1-2-4-12(11)17(22)27-15-7-8-26-18(15)23/h1-6,9,15H,7-8H2
InChIKeyPNGUBLCBCWLWMI-UHFFFAOYSA-N
MW389.75 g/mol
LogP2.95
Rot. Bonds5

About (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate

(2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 4142008) has the molecular formula C18H12ClNO7 and a molecular weight of 389.75 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID4142008
Molecular FormulaC18H12ClNO7
Molecular Weight389.75 g/mol
Exact Mass389.03
IUPAC Name(2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OC1CCOC1=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClNO7/c19-13-6-5-10(9-14(13)20(24)25)16(21)11-3-1-2-4-12(11)17(22)27-15-7-8-26-18(15)23/h1-6,9,15H,7-8H2
InChIKeyPNGUBLCBCWLWMI-UHFFFAOYSA-N
XLogP2.95
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-Chloro-3-nitrobenzoyl)benzoic acid
CID 66562
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
Methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 14994660
(3Z)-3-[(4-chlorophenyl)methylene]-4-nitro-isobenzofuran-1-one
CID 15959079
2-(4-Nitrophenyl)-2-oxoethyl 4-chlorobenzoate
CID 691361
2-Oxo-2-phenylethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2100774
2-(4-Chlorophenyl)-2-oxoethyl 3-nitrobenzoate
CID 834530
4-(4-Chloro-3-nitrophenyl)-1-oxo-1H-isochromene-3-carboxylic acid
CID 5124140
[3-(Trifluoromethyl)phenyl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2394572
3-(4-Chloro-3-nitrophenyl)-3-fluoro-2-benzofuran-1(3h)-one
CID 59593483

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 4142008) is (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(OC1CCOC1=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is PNGUBLCBCWLWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO7/c19-13-6-5-10(9-14(13)20(24)25)16(21)11-3-1-2-4-12(11)17(22)27-15-7-8-26-18(15)23/h1-6,9,15H,7-8H2.
What are the key properties of (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate?
(2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 389.75 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 4142008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).