[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate

C18H16ClNO5 — CID 7764857

IUPAC[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
SMILESCCCc1ccc(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16ClNO5/c1-2-3-12-4-6-13(7-5-12)17(21)11-25-18(22)14-8-9-15(19)16(10-14)20(23)24/h4-10H,2-3,11H2,1H3
InChIKeyZFYNIPGMKXPRHA-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.24
Rot. Bonds7

About [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate

[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7764857) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
PubChem CID7764857
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
SMILESCCCc1ccc(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16ClNO5/c1-2-3-12-4-6-13(7-5-12)17(21)11-25-18(22)14-8-9-15(19)16(10-14)20(23)24/h4-10H,2-3,11H2,1H3
InChIKeyZFYNIPGMKXPRHA-UHFFFAOYSA-N
XLogP4.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.24
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

[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate (CID 7764857) is [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate is CCCc1ccc(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is ZFYNIPGMKXPRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-2-3-12-4-6-13(7-5-12)17(21)11-25-18(22)14-8-9-15(19)16(10-14)20(23)24/h4-10H,2-3,11H2,1H3.
What are the key properties of [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate?
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 361.78 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7764857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).