6-(4-methoxyphenyl)hexan-2-yl benzoate

C20H24O3 — CID 175474709

IUPAC6-(4-methoxyphenyl)hexan-2-yl benzoate
SMILESCOc1ccc(CCCCC(C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-16(23-20(21)18-10-4-3-5-11-18)8-6-7-9-17-12-14-19(22-2)15-13-17/h3-5,10-16H,6-9H2,1-2H3
InChIKeyPDOQGMCGDBJZMM-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.65
Rot. Bonds8

About 6-(4-methoxyphenyl)hexan-2-yl benzoate

6-(4-methoxyphenyl)hexan-2-yl benzoate (PubChem CID 175474709) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)hexan-2-yl benzoate.

Molecular Properties

Compound Name6-(4-methoxyphenyl)hexan-2-yl benzoate
PubChem CID175474709
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name6-(4-methoxyphenyl)hexan-2-yl benzoate
SMILESCOc1ccc(CCCCC(C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-16(23-20(21)18-10-4-3-5-11-18)8-6-7-9-17-12-14-19(22-2)15-13-17/h3-5,10-16H,6-9H2,1-2H3
InChIKeyPDOQGMCGDBJZMM-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
[(2S)-pentan-2-yl] benzoate
CID 101019298
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
6-benzamidohexan-2-yl benzoate
CID 67531968
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)hexan-2-yl benzoate?
The IUPAC name of 6-(4-methoxyphenyl)hexan-2-yl benzoate (CID 175474709) is 6-(4-methoxyphenyl)hexan-2-yl benzoate.
What is the SMILES notation for 6-(4-methoxyphenyl)hexan-2-yl benzoate?
The canonical SMILES for 6-(4-methoxyphenyl)hexan-2-yl benzoate is COc1ccc(CCCCC(C)OC(=O)c2ccccc2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)hexan-2-yl benzoate?
The InChIKey is PDOQGMCGDBJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-16(23-20(21)18-10-4-3-5-11-18)8-6-7-9-17-12-14-19(22-2)15-13-17/h3-5,10-16H,6-9H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)hexan-2-yl benzoate?
6-(4-methoxyphenyl)hexan-2-yl benzoate has a molecular weight of 312.41 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)hexan-2-yl benzoate is sourced from PubChem (CID 175474709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).