methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate

C27H30O4 — CID 67882728

IUPACmethyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
SMILESCCCCCCOc1c(C(=O)OC)cccc1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H30O4/c1-3-4-5-11-19-30-26-23(16-12-17-24(26)27(28)29-2)22-15-9-10-18-25(22)31-20-21-13-7-6-8-14-21/h6-10,12-18H,3-5,11,19-20H2,1-2H3
InChIKeyQLKWDOUUFQWRIZ-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.68
Rot. Bonds11

About methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate

methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate (PubChem CID 67882728) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
PubChem CID67882728
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Namemethyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
SMILESCCCCCCOc1c(C(=O)OC)cccc1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H30O4/c1-3-4-5-11-19-30-26-23(16-12-17-24(26)27(28)29-2)22-15-9-10-18-25(22)31-20-21-13-7-6-8-14-21/h6-10,12-18H,3-5,11,19-20H2,1-2H3
InChIKeyQLKWDOUUFQWRIZ-UHFFFAOYSA-N
XLogP6.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
CID 54322254
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate?
The IUPAC name of methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate (CID 67882728) is methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate.
What is the SMILES notation for methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate?
The canonical SMILES for methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate is CCCCCCOc1c(C(=O)OC)cccc1-c1ccccc1OCc1ccccc1.
What is the InChIKey of methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate?
The InChIKey is QLKWDOUUFQWRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-3-4-5-11-19-30-26-23(16-12-17-24(26)27(28)29-2)22-15-9-10-18-25(22)31-20-21-13-7-6-8-14-21/h6-10,12-18H,3-5,11,19-20H2,1-2H3.
What are the key properties of methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate?
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate has a molecular weight of 418.53 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate is sourced from PubChem (CID 67882728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).