1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

C42H50O10 — CID 144606931

IUPAC1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCCCCCCc1cc(C(=O)COc2ccc(C(=O)OC)cc2)c(O)cc1O.CCCCCCc1cc(C(=O)COc2ccccc2)c(O)cc1O
InChIInChI=1S/C22H26O6.C20H24O4/c1-3-4-5-6-7-16-12-18(20(24)13-19(16)23)21(25)14-28-17-10-8-15(9-11-17)22(26)27-2;1-2-3-4-6-9-15-12-17(19(22)13-18(15)21)20(23)14-24-16-10-7-5-8-11-16/h8-13,23-24H,3-7,14H2,1-2H3;5,7-8,10-13,21-22H,2-4,6,9,14H2,1H3
InChIKeySXRWJZCZTUGALI-UHFFFAOYSA-N
MW714.85 g/mol
LogP8.75
Rot. Bonds19

About 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate

1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (PubChem CID 144606931) has the molecular formula C42H50O10 and a molecular weight of 714.85 g/mol. Its IUPAC name is 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
PubChem CID144606931
Molecular FormulaC42H50O10
Molecular Weight714.85 g/mol
Exact Mass714.34
IUPAC Name1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SMILESCCCCCCc1cc(C(=O)COc2ccc(C(=O)OC)cc2)c(O)cc1O.CCCCCCc1cc(C(=O)COc2ccccc2)c(O)cc1O
InChIInChI=1S/C22H26O6.C20H24O4/c1-3-4-5-6-7-16-12-18(20(24)13-19(16)23)21(25)14-28-17-10-8-15(9-11-17)22(26)27-2;1-2-3-4-6-9-15-12-17(19(22)13-18(15)21)20(23)14-24-16-10-7-5-8-11-16/h8-13,23-24H,3-7,14H2,1-2H3;5,7-8,10-13,21-22H,2-4,6,9,14H2,1H3
InChIKeySXRWJZCZTUGALI-UHFFFAOYSA-N
XLogP8.75
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The IUPAC name of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate (CID 144606931) is 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The canonical SMILES for 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is CCCCCCc1cc(C(=O)COc2ccc(C(=O)OC)cc2)c(O)cc1O.CCCCCCc1cc(C(=O)COc2ccccc2)c(O)cc1O.
What is the InChIKey of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
The InChIKey is SXRWJZCZTUGALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.C20H24O4/c1-3-4-5-6-7-16-12-18(20(24)13-19(16)23)21(25)14-28-17-10-8-15(9-11-17)22(26)27-2;1-2-3-4-6-9-15-12-17(19(22)13-18(15)21)20(23)14-24-16-10-7-5-8-11-16/h8-13,23-24H,3-7,14H2,1-2H3;5,7-8,10-13,21-22H,2-4,6,9,14H2,1H3.
What are the key properties of 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate?
1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate has a molecular weight of 714.85 g/mol, XLogP of 8.75, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hexyl-2,4-dihydroxyphenyl)-2-phenoxyethanone;methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 144606931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).