[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate

C28H30O6 — CID 126551897

IUPAC[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
SMILESCOc1ccc(OC=O)cc1-c1cccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1
InChIInChI=1S/C28H30O6/c1-18-25(12-10-22(27(18)31)24(30)15-28(2,3)4)33-16-19-7-6-8-20(13-19)23-14-21(34-17-29)9-11-26(23)32-5/h6-14,17,31H,15-16H2,1-5H3
InChIKeyJSHHJUZKPMAYMS-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.11
Rot. Bonds9

About [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate

[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate (PubChem CID 126551897) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate.

Molecular Properties

Compound Name[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
PubChem CID126551897
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
SMILESCOc1ccc(OC=O)cc1-c1cccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1
InChIInChI=1S/C28H30O6/c1-18-25(12-10-22(27(18)31)24(30)15-28(2,3)4)33-16-19-7-6-8-20(13-19)23-14-21(34-17-29)9-11-26(23)32-5/h6-14,17,31H,15-16H2,1-5H3
InChIKeyJSHHJUZKPMAYMS-UHFFFAOYSA-N
XLogP6.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
CID 126551914
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
(Z)-3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
CID 135215826
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
[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-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid
CID 168958467
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid
CID 164619502

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate?
The IUPAC name of [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate (CID 126551897) is [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate.
What is the SMILES notation for [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate?
The canonical SMILES for [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate is COc1ccc(OC=O)cc1-c1cccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1.
What is the InChIKey of [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate?
The InChIKey is JSHHJUZKPMAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-18-25(12-10-22(27(18)31)24(30)15-28(2,3)4)33-16-19-7-6-8-20(13-19)23-14-21(34-17-29)9-11-26(23)32-5/h6-14,17,31H,15-16H2,1-5H3.
What are the key properties of [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate?
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate has a molecular weight of 462.54 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate is sourced from PubChem (CID 126551897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).