6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid

C26H25NO5 — CID 171345973

IUPAC6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3cccnc3)c2)c1CC=C(C)C
InChIInChI=1S/C26H25NO5/c1-16(2)9-10-20-21(25(26(30)31)23(29)14-24(20)32-3)13-22(28)18-7-4-6-17(12-18)19-8-5-11-27-15-19/h4-9,11-12,14-15,29H,10,13H2,1-3H3,(H,30,31)
InChIKeyDTWKYEPZXFGVCF-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.10
Rot. Bonds8

About 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid

6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid (PubChem CID 171345973) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid
PubChem CID171345973
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3cccnc3)c2)c1CC=C(C)C
InChIInChI=1S/C26H25NO5/c1-16(2)9-10-20-21(25(26(30)31)23(29)14-24(20)32-3)13-22(28)18-7-4-6-17(12-18)19-8-5-11-27-15-19/h4-9,11-12,14-15,29H,10,13H2,1-3H3,(H,30,31)
InChIKeyDTWKYEPZXFGVCF-UHFFFAOYSA-N
XLogP5.10
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid?
The IUPAC name of 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid (CID 171345973) is 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid.
What is the SMILES notation for 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid?
The canonical SMILES for 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid is COc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3cccnc3)c2)c1CC=C(C)C.
What is the InChIKey of 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid?
The InChIKey is DTWKYEPZXFGVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-16(2)9-10-20-21(25(26(30)31)23(29)14-24(20)32-3)13-22(28)18-7-4-6-17(12-18)19-8-5-11-27-15-19/h4-9,11-12,14-15,29H,10,13H2,1-3H3,(H,30,31).
What are the key properties of 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid?
6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-[2-oxo-2-(3-pyridin-3-ylphenyl)ethyl]benzoic acid is sourced from PubChem (CID 171345973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).