2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid

C17H17NO5 — CID 68575665

IUPAC2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid
SMILESCCOc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H17NO5/c1-3-23-13-9-10-15(18(21)22)14(11-13)17(2,16(19)20)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyLMRHGWVQEMZMEY-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.38
Rot. Bonds6

About 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid

2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid (PubChem CID 68575665) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid
PubChem CID68575665
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid
SMILESCCOc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H17NO5/c1-3-23-13-9-10-15(18(21)22)14(11-13)17(2,16(19)20)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyLMRHGWVQEMZMEY-UHFFFAOYSA-N
XLogP3.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.38
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'}

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Related Compounds

2-(2-chlorophenyl)-2-(5-ethoxy-2-nitrophenyl)propanoic acid
CID 68574359
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
ethyl 2-(3-ethoxyphenyl)-2-phenylpropanoate
CID 140570358
(E)-3-(4-tert-butylphenyl)-N-(4-ethoxy-2-nitrophenyl)prop-2-enamide
CID 6027037
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700763
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid?
The IUPAC name of 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid (CID 68575665) is 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid?
The canonical SMILES for 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid is CCOc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid?
The InChIKey is LMRHGWVQEMZMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-23-13-9-10-15(18(21)22)14(11-13)17(2,16(19)20)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid?
2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid has a molecular weight of 315.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 68575665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).