[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate

C23H28O6 — CID 126551883

IUPAC[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
SMILESCc1c(OCCCCOc2cccc(OC=O)c2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C23H28O6/c1-16(2)13-21(25)20-9-10-22(17(3)23(20)26)28-12-5-4-11-27-18-7-6-8-19(14-18)29-15-24/h6-10,14-16,26H,4-5,11-13H2,1-3H3
InChIKeyIGPIVYJIKOFIFK-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.70
Rot. Bonds12

About [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate

[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate (PubChem CID 126551883) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate.

Molecular Properties

Compound Name[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
PubChem CID126551883
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
SMILESCc1c(OCCCCOc2cccc(OC=O)c2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C23H28O6/c1-16(2)13-21(25)20-9-10-22(17(3)23(20)26)28-12-5-4-11-27-18-7-6-8-19(14-18)29-15-24/h6-10,14-16,26H,4-5,11-13H2,1-3H3
InChIKeyIGPIVYJIKOFIFK-UHFFFAOYSA-N
XLogP4.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
[3-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]phenyl] formate;[3-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 158671931
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
CID 11537726
[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
CID 126551960
[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorophenyl] formate
CID 126551857
1-[2-hydroxy-3-methyl-4-[4-[(2-methyl-4-pyridinyl)sulfanyl]butoxy]phenyl]-3-methylbutan-1-one
CID 11567239
7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one
CID 11496413
[4-[4-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate
CID 126551858
1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
CID 11610999
[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
CID 126551914
1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate?
The IUPAC name of [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate (CID 126551883) is [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate.
What is the SMILES notation for [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate?
The canonical SMILES for [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate is Cc1c(OCCCCOc2cccc(OC=O)c2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate?
The InChIKey is IGPIVYJIKOFIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-16(2)13-21(25)20-9-10-22(17(3)23(20)26)28-12-5-4-11-27-18-7-6-8-19(14-18)29-15-24/h6-10,14-16,26H,4-5,11-13H2,1-3H3.
What are the key properties of [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate?
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate has a molecular weight of 400.47 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate is sourced from PubChem (CID 126551883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).