2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid

C17H17NO5 — CID 112721183

IUPAC2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c(C)c1
InChIInChI=1S/C17H17NO5/c1-11-9-14(23-2)7-8-15(11)16(17(19)20)10-12-3-5-13(6-4-12)18(21)22/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyVTYALMSTERRLDY-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.32
Rot. Bonds6

About 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid

2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid (PubChem CID 112721183) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
PubChem CID112721183
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c(C)c1
InChIInChI=1S/C17H17NO5/c1-11-9-14(23-2)7-8-15(11)16(17(19)20)10-12-3-5-13(6-4-12)18(21)22/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyVTYALMSTERRLDY-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

3-(3-hydroxy-4-methoxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83950554
2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid
CID 112721288
3-(3-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83956081
2-(4-ethoxy-2-methylphenyl)-3-(3-methoxyphenyl)propanoic acid
CID 83955405
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
3-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82140730
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
CID 82141652
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid (CID 112721183) is 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid is COc1ccc(C(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is VTYALMSTERRLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11-9-14(23-2)7-8-15(11)16(17(19)20)10-12-3-5-13(6-4-12)18(21)22/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid?
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 315.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 112721183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).