7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one

C34H50O4 — CID 3018926

IUPAC7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one
SMILESCCCCCCCCCCCCCCCCc1c(CCC)c(O)c(C)c2c1OC(=O)C2(O)c1ccccc1
InChIInChI=1S/C34H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-29-28(22-5-2)31(35)26(3)30-32(29)38-33(36)34(30,37)27-23-19-18-20-24-27/h18-20,23-24,35,37H,4-17,21-22,25H2,1-3H3
InChIKeyQILVODCXXMOEFU-UHFFFAOYSA-N
MW522.77 g/mol
LogP8.83
Rot. Bonds18

About 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one

7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one (PubChem CID 3018926) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one.

Molecular Properties

Compound Name7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one
PubChem CID3018926
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one
SMILESCCCCCCCCCCCCCCCCc1c(CCC)c(O)c(C)c2c1OC(=O)C2(O)c1ccccc1
InChIInChI=1S/C34H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-29-28(22-5-2)31(35)26(3)30-32(29)38-33(36)34(30,37)27-23-19-18-20-24-27/h18-20,23-24,35,37H,4-17,21-22,25H2,1-3H3
InChIKeyQILVODCXXMOEFU-UHFFFAOYSA-N
XLogP8.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one with MolForge

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Related Compounds

Rhuscholide A
CID 16655065
5-(4-Hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-1-benzofuran-2-carboxylic acid
CID 9840880
2-[5-(4-Hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
CID 22228623
Aspeterreurone A
CID 156015078
Radulifolin B
CID 10660084
Asperlide
CID 132820031
5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-benzofuran-2-one
CID 16728597
Aspergiside C
CID 139590290
Methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-carboxylate
CID 155555171
5-Hydroxy-2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 10131175
5-hydroxy-6-phenyl-3H-1-benzofuran-2-one
CID 10443677
4-Geranyl-5-hydroxy-2(3h)-benzofuranone
CID 5324641

Frequently Asked Questions

What is the IUPAC name of 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one?
The IUPAC name of 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one (CID 3018926) is 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one.
What is the SMILES notation for 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one?
The canonical SMILES for 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one is CCCCCCCCCCCCCCCCc1c(CCC)c(O)c(C)c2c1OC(=O)C2(O)c1ccccc1.
What is the InChIKey of 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one?
The InChIKey is QILVODCXXMOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-29-28(22-5-2)31(35)26(3)30-32(29)38-33(36)34(30,37)27-23-19-18-20-24-27/h18-20,23-24,35,37H,4-17,21-22,25H2,1-3H3.
What are the key properties of 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one?
7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one has a molecular weight of 522.77 g/mol, XLogP of 8.83, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-1-benzofuran-2-one is sourced from PubChem (CID 3018926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).