[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate

C34H38O6 — CID 91008948

IUPAC[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate
SMILESCCCCCC(=O)Oc1cc(C2(c3ccc(C)c(OC(=O)CCCCC)c3)OC(=O)c3ccccc32)ccc1C
InChIInChI=1S/C34H38O6/c1-5-7-9-15-31(35)38-29-21-25(19-17-23(29)3)34(28-14-12-11-13-27(28)33(37)40-34)26-20-18-24(4)30(22-26)39-32(36)16-10-8-6-2/h11-14,17-22H,5-10,15-16H2,1-4H3
InChIKeyGUFMEBPBVWQWIF-UHFFFAOYSA-N
MW542.67 g/mol
LogP7.74
Rot. Bonds12

About [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate

[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate (PubChem CID 91008948) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate.

Molecular Properties

Compound Name[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate
PubChem CID91008948
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate
SMILESCCCCCC(=O)Oc1cc(C2(c3ccc(C)c(OC(=O)CCCCC)c3)OC(=O)c3ccccc32)ccc1C
InChIInChI=1S/C34H38O6/c1-5-7-9-15-31(35)38-29-21-25(19-17-23(29)3)34(28-14-12-11-13-27(28)33(37)40-34)26-20-18-24(4)30(22-26)39-32(36)16-10-8-6-2/h11-14,17-22H,5-10,15-16H2,1-4H3
InChIKeyGUFMEBPBVWQWIF-UHFFFAOYSA-N
XLogP7.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-butanoyloxy-5-methyl-2-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methyl-5-propan-2-ylphenyl] butanoate
CID 69434762
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate
CID 3272719
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
(2,3,5-trimethylphenyl) octanoate
CID 177246695
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
CID 139627166

Frequently Asked Questions

What is the IUPAC name of [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate?
The IUPAC name of [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate (CID 91008948) is [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate.
What is the SMILES notation for [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate?
The canonical SMILES for [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate is CCCCCC(=O)Oc1cc(C2(c3ccc(C)c(OC(=O)CCCCC)c3)OC(=O)c3ccccc32)ccc1C.
What is the InChIKey of [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate?
The InChIKey is GUFMEBPBVWQWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6/c1-5-7-9-15-31(35)38-29-21-25(19-17-23(29)3)34(28-14-12-11-13-27(28)33(37)40-34)26-20-18-24(4)30(22-26)39-32(36)16-10-8-6-2/h11-14,17-22H,5-10,15-16H2,1-4H3.
What are the key properties of [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate?
[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate has a molecular weight of 542.67 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate is sourced from PubChem (CID 91008948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).