2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid

C19H21NO5 — CID 112720583

IUPAC2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(CC(C(=O)O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21NO5/c1-3-10-25-18-9-6-14(12-17(18)20(23)24)11-16(19(21)22)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyHCQALZAWVWTETK-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.10
Rot. Bonds8

About 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid

2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid (PubChem CID 112720583) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
PubChem CID112720583
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(CC(C(=O)O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21NO5/c1-3-10-25-18-9-6-14(12-17(18)20(23)24)11-16(19(21)22)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyHCQALZAWVWTETK-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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
CID 112720335
3-(5-chloro-2-propoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 83953981
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
CID 112720344
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412
3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
CID 82141652
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
CID 19375116
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid (CID 112720583) is 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid is CCCOc1ccc(CC(C(=O)O)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid?
The InChIKey is HCQALZAWVWTETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-3-10-25-18-9-6-14(12-17(18)20(23)24)11-16(19(21)22)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid?
2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)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-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 112720583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).