[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate

C22H26O7 — CID 126551960

IUPAC[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(OC=O)cc2OC)c(C)c1O
InChIInChI=1S/C22H26O7/c1-4-18(24)17-8-10-19(15(2)22(17)25)27-11-5-6-12-28-20-9-7-16(29-14-23)13-21(20)26-3/h7-10,13-14,25H,4-6,11-12H2,1-3H3
InChIKeyPJSCDOHEAUTONH-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.08
Rot. Bonds12

About [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate

[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate (PubChem CID 126551960) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate.

Molecular Properties

Compound Name[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
PubChem CID126551960
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(OC=O)cc2OC)c(C)c1O
InChIInChI=1S/C22H26O7/c1-4-18(24)17-8-10-19(15(2)22(17)25)27-11-5-6-12-28-20-9-7-16(29-14-23)13-21(20)26-3/h7-10,13-14,25H,4-6,11-12H2,1-3H3
InChIKeyPJSCDOHEAUTONH-UHFFFAOYSA-N
XLogP4.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-but-1-en-2-yl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylphenyl] formate
CID 126551858
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551883
[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorophenyl] formate
CID 126551857
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
CID 126551849
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
[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
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 168958504
1-[4-methoxy-2-(2-methoxyethoxy)phenyl]propan-1-one
CID 67337211

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate?
The IUPAC name of [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate (CID 126551960) is [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate.
What is the SMILES notation for [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate?
The canonical SMILES for [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate is CCC(=O)c1ccc(OCCCCOc2ccc(OC=O)cc2OC)c(C)c1O.
What is the InChIKey of [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate?
The InChIKey is PJSCDOHEAUTONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-4-18(24)17-8-10-19(15(2)22(17)25)27-11-5-6-12-28-20-9-7-16(29-14-23)13-21(20)26-3/h7-10,13-14,25H,4-6,11-12H2,1-3H3.
What are the key properties of [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate?
[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate has a molecular weight of 402.44 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate is sourced from PubChem (CID 126551960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).