1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one

C30H35NO6 — CID 118447074

IUPAC1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)c2ccccn2)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C30H35NO6/c1-20-25(14-12-22(28(20)33)24(32)19-30(2,3)4)36-16-8-9-17-37-27-18-21(11-13-26(27)35-5)29(34)23-10-6-7-15-31-23/h6-7,10-15,18,33H,8-9,16-17,19H2,1-5H3
InChIKeyULRAYGATFPTJGO-UHFFFAOYSA-N
MW505.61 g/mol
LogP6.19
Rot. Bonds12

About 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one

1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one (PubChem CID 118447074) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
PubChem CID118447074
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)c2ccccn2)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C30H35NO6/c1-20-25(14-12-22(28(20)33)24(32)19-30(2,3)4)36-16-8-9-17-37-27-18-21(11-13-26(27)35-5)29(34)23-10-6-7-15-31-23/h6-7,10-15,18,33H,8-9,16-17,19H2,1-5H3
InChIKeyULRAYGATFPTJGO-UHFFFAOYSA-N
XLogP6.19
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one (CID 118447074) is 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one is COc1ccc(C(=O)c2ccccn2)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.
What is the InChIKey of 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
The InChIKey is ULRAYGATFPTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-20-25(14-12-22(28(20)33)24(32)19-30(2,3)4)36-16-8-9-17-37-27-18-21(11-13-26(27)35-5)29(34)23-10-6-7-15-31-23/h6-7,10-15,18,33H,8-9,16-17,19H2,1-5H3.
What are the key properties of 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one has a molecular weight of 505.61 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[4-[2-methoxy-5-(pyridine-2-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 118447074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).