3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid

C17H17NO6 — CID 112720335

IUPAC3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
SMILESCOc1cc(CC(C(=O)O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17NO6/c1-10-3-5-12(6-4-10)13(17(20)21)7-11-8-14(18(22)23)16(19)15(9-11)24-2/h3-6,8-9,13,19H,7H2,1-2H3,(H,20,21)
InChIKeyAMUNIXOYPOHOSU-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.03
Rot. Bonds6

About 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid (PubChem CID 112720335) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
PubChem CID112720335
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
SMILESCOc1cc(CC(C(=O)O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17NO6/c1-10-3-5-12(6-4-10)13(17(20)21)7-11-8-14(18(22)23)16(19)15(9-11)24-2/h3-6,8-9,13,19H,7H2,1-2H3,(H,20,21)
InChIKeyAMUNIXOYPOHOSU-UHFFFAOYSA-N
XLogP3.03
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
CID 112720344
2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
CID 112720583
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
CID 82141652
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid (CID 112720335) is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid is COc1cc(CC(C(=O)O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid?
The InChIKey is AMUNIXOYPOHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-10-3-5-12(6-4-10)13(17(20)21)7-11-8-14(18(22)23)16(19)15(9-11)24-2/h3-6,8-9,13,19H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid?
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid has a molecular weight of 331.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 112720335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).