2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid

C18H16ClNO6 — CID 58474096

IUPAC2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(CC(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16ClNO6/c19-16-10-15(20(24)25)7-6-13(16)8-14(18(22)23)9-17(21)26-11-12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,22,23)
InChIKeyLLQBOXRKYITDJC-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.62
Rot. Bonds8

About 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid

2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 58474096) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID58474096
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(CC(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16ClNO6/c19-16-10-15(20(24)25)7-6-13(16)8-14(18(22)23)9-17(21)26-11-12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,22,23)
InChIKeyLLQBOXRKYITDJC-UHFFFAOYSA-N
XLogP3.62
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.62
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid (CID 58474096) is 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid is O=C(CC(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is LLQBOXRKYITDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c19-16-10-15(20(24)25)7-6-13(16)8-14(18(22)23)9-17(21)26-11-12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H,22,23).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 377.78 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 58474096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).