2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid

C19H21NO5 — CID 112721288

IUPAC2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid
SMILESCCCOc1ccc(C(Cc2cccc([N+](=O)[O-])c2)C(=O)O)c(C)c1
InChIInChI=1S/C19H21NO5/c1-3-9-25-16-7-8-17(13(2)10-16)18(19(21)22)12-14-5-4-6-15(11-14)20(23)24/h4-8,10-11,18H,3,9,12H2,1-2H3,(H,21,22)
InChIKeyZKLNTEMQDQSNNC-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.10
Rot. Bonds8

About 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid

2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid (PubChem CID 112721288) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid
PubChem CID112721288
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid
SMILESCCCOc1ccc(C(Cc2cccc([N+](=O)[O-])c2)C(=O)O)c(C)c1
InChIInChI=1S/C19H21NO5/c1-3-9-25-16-7-8-17(13(2)10-16)18(19(21)22)12-14-5-4-6-15(11-14)20(23)24/h4-8,10-11,18H,3,9,12H2,1-2H3,(H,21,22)
InChIKeyZKLNTEMQDQSNNC-UHFFFAOYSA-N
XLogP4.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.10
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-(4-ethoxy-2-methylphenyl)-3-(3-methoxyphenyl)propanoic acid
CID 83955405
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
CID 112721183
2-(4-ethoxy-2-methylphenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 83956080
3-(3-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83956081
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid (CID 112721288) is 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid is CCCOc1ccc(C(Cc2cccc([N+](=O)[O-])c2)C(=O)O)c(C)c1.
What is the InChIKey of 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid?
The InChIKey is ZKLNTEMQDQSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-3-9-25-16-7-8-17(13(2)10-16)18(19(21)22)12-14-5-4-6-15(11-14)20(23)24/h4-8,10-11,18H,3,9,12H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid?
2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 112721288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).