[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate

C28H28O5 — CID 126551914

IUPAC[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
SMILESCc1c(OCc2cccc(-c3cccc(OC=O)c3)c2)ccc(C(=O)CC2CCCC2)c1O
InChIInChI=1S/C28H28O5/c1-19-27(13-12-25(28(19)31)26(30)15-20-6-2-3-7-20)32-17-21-8-4-9-22(14-21)23-10-5-11-24(16-23)33-18-29/h4-5,8-14,16,18,20,31H,2-3,6-7,15,17H2,1H3
InChIKeyILBMDALLNDBBOQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.24
Rot. Bonds9

About [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate

[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate (PubChem CID 126551914) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate.

Molecular Properties

Compound Name[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
PubChem CID126551914
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
SMILESCc1c(OCc2cccc(-c3cccc(OC=O)c3)c2)ccc(C(=O)CC2CCCC2)c1O
InChIInChI=1S/C28H28O5/c1-19-27(13-12-25(28(19)31)26(30)15-20-6-2-3-7-20)32-17-21-8-4-9-22(14-21)23-10-5-11-24(16-23)33-18-29/h4-5,8-14,16,18,20,31H,2-3,6-7,15,17H2,1H3
InChIKeyILBMDALLNDBBOQ-UHFFFAOYSA-N
XLogP6.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.24
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-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551922
tris(carbon dioxide);[4-[[3-[[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]methyl]phenyl]methoxy]phenyl] formate;[4-[[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]methoxy]phenyl] formate;2-cyclopentyl-1-[2-hydroxy-3-methyl-4-[[3-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone;[4-[[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]methoxy]phenyl] formate;1-[2,3-dimethyl-4-[[3-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-3-methylbutan-1-one;[4-[[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]methoxy]phenyl] formate;1-[2-hydroxy-3-methyl-4-[[3-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-3-methylbutan-1-one
CID 160916034
[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorophenyl] formate
CID 126551857
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
[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
[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
CID 126551849
[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
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083
[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
CID 126551960
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid
CID 151539738

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate?
The IUPAC name of [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate (CID 126551914) is [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate.
What is the SMILES notation for [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate?
The canonical SMILES for [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate is Cc1c(OCc2cccc(-c3cccc(OC=O)c3)c2)ccc(C(=O)CC2CCCC2)c1O.
What is the InChIKey of [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate?
The InChIKey is ILBMDALLNDBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c1-19-27(13-12-25(28(19)31)26(30)15-20-6-2-3-7-20)32-17-21-8-4-9-22(14-21)23-10-5-11-24(16-23)33-18-29/h4-5,8-14,16,18,20,31H,2-3,6-7,15,17H2,1H3.
What are the key properties of [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate?
[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate has a molecular weight of 444.53 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate is sourced from PubChem (CID 126551914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).