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

C18H19NO6 — CID 112720344

IUPAC2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
SMILESCCc1ccc(C(Cc2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C18H19NO6/c1-3-11-4-6-13(7-5-11)14(18(21)22)8-12-9-15(19(23)24)17(20)16(10-12)25-2/h4-7,9-10,14,20H,3,8H2,1-2H3,(H,21,22)
InChIKeySBGRSOSORUKQTK-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.28
Rot. Bonds7

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

2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid (PubChem CID 112720344) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
PubChem CID112720344
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
SMILESCCc1ccc(C(Cc2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C18H19NO6/c1-3-11-4-6-13(7-5-11)14(18(21)22)8-12-9-15(19(23)24)17(20)16(10-12)25-2/h4-7,9-10,14,20H,3,8H2,1-2H3,(H,21,22)
InChIKeySBGRSOSORUKQTK-UHFFFAOYSA-N
XLogP3.28
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.28
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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
CID 112720335
3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
CID 82141652
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
CID 112720583
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
3-(4-ethylphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83953187
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid?
The IUPAC name of 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid (CID 112720344) is 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid is CCc1ccc(C(Cc2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid?
The InChIKey is SBGRSOSORUKQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-3-11-4-6-13(7-5-11)14(18(21)22)8-12-9-15(19(23)24)17(20)16(10-12)25-2/h4-7,9-10,14,20H,3,8H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid?
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid has a molecular weight of 345.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 112720344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).