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

C26H26O5 — CID 126551922

IUPAC[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
SMILESCc1c(OCc2cccc(-c3cccc(OC=O)c3)c2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C26H26O5/c1-17(2)12-24(28)23-10-11-25(18(3)26(23)29)30-15-19-6-4-7-20(13-19)21-8-5-9-22(14-21)31-16-27/h4-11,13-14,16-17,29H,12,15H2,1-3H3
InChIKeyIKYZQKGPVQHLFT-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.71
Rot. Bonds9

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

[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate (PubChem CID 126551922) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate.

Molecular Properties

Compound Name[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
PubChem CID126551922
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
SMILESCc1c(OCc2cccc(-c3cccc(OC=O)c3)c2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C26H26O5/c1-17(2)12-24(28)23-10-11-25(18(3)26(23)29)30-15-19-6-4-7-20(13-19)21-8-5-9-22(14-21)31-16-27/h4-11,13-14,16-17,29H,12,15H2,1-3H3
InChIKeyIKYZQKGPVQHLFT-UHFFFAOYSA-N
XLogP5.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
CID 126551914
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551883
[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551927
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
[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
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083
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
3-methyl-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005137
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
The IUPAC name of [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate (CID 126551922) is [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate.
What is the SMILES notation for [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
The canonical SMILES for [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate is Cc1c(OCc2cccc(-c3cccc(OC=O)c3)c2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
The InChIKey is IKYZQKGPVQHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-17(2)12-24(28)23-10-11-25(18(3)26(23)29)30-15-19-6-4-7-20(13-19)21-8-5-9-22(14-21)31-16-27/h4-11,13-14,16-17,29H,12,15H2,1-3H3.
What are the key properties of [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate has a molecular weight of 418.49 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate is sourced from PubChem (CID 126551922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).