2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid

C17H16ClNO5 — CID 68574359

IUPAC2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid
SMILESCCOc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO5/c1-3-24-11-8-9-15(19(22)23)13(10-11)17(2,16(20)21)12-6-4-5-7-14(12)18/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyNYYYRUOBOQWPPP-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.04
Rot. Bonds6

About 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid

2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid (PubChem CID 68574359) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid
PubChem CID68574359
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid
SMILESCCOc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO5/c1-3-24-11-8-9-15(19(22)23)13(10-11)17(2,16(20)21)12-6-4-5-7-14(12)18/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyNYYYRUOBOQWPPP-UHFFFAOYSA-N
XLogP4.04
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
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'}

Analyze 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid
CID 68575665
3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
CID 62113628
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
2-amino-6-(3-chloro-4-nitrophenoxy)-2-methylhexanoic acid
CID 62113975
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate
CID 118142253
4-chloro-6-ethoxy-3-nitroquinoline
CID 102614031

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid (CID 68574359) is 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid is CCOc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)c2ccccc2Cl)c1.
What is the InChIKey of 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid?
The InChIKey is NYYYRUOBOQWPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-3-24-11-8-9-15(19(22)23)13(10-11)17(2,16(20)21)12-6-4-5-7-14(12)18/h4-10H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid?
2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid has a molecular weight of 349.77 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 68574359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).