1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate

C32H36O8 — CID 59429050

IUPAC1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCOCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCOCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C32H36O8/c1-35-19-21-37-27-11-15-29(16-12-27)39-31(33)25-7-9-26(10-8-25)32(34)40-30-17-13-28(14-18-30)38-22-20-36-23-24-5-3-2-4-6-24/h2-6,11-18,25-26H,7-10,19-23H2,1H3
InChIKeySFHGIXUOUSKALJ-UHFFFAOYSA-N
MW548.63 g/mol
LogP5.62
Rot. Bonds14

About 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate

1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 59429050) has the molecular formula C32H36O8 and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID59429050
Molecular FormulaC32H36O8
Molecular Weight548.63 g/mol
Exact Mass548.24
IUPAC Name1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCOCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCOCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C32H36O8/c1-35-19-21-37-27-11-15-29(16-12-27)39-31(33)25-7-9-26(10-8-25)32(34)40-30-17-13-28(14-18-30)38-22-20-36-23-24-5-3-2-4-6-24/h2-6,11-18,25-26H,7-10,19-23H2,1H3
InChIKeySFHGIXUOUSKALJ-UHFFFAOYSA-N
XLogP5.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 158230739
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
1-[4-(3-phenylmethoxypropoxy)phenyl]ethanone
CID 21110216
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 59429050) is 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate is COCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCOCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is SFHGIXUOUSKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8/c1-35-19-21-37-27-11-15-29(16-12-27)39-31(33)25-7-9-26(10-8-25)32(34)40-30-17-13-28(14-18-30)38-22-20-36-23-24-5-3-2-4-6-24/h2-6,11-18,25-26H,7-10,19-23H2,1H3.
What are the key properties of 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 548.63 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 59429050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).