[4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate

C34H32O6 — CID 3090244

IUPAC[4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(OC)c5)cc4)CCCCC3)cc2)c1
InChIInChI=1S/C34H32O6/c1-37-30-10-6-8-24(22-30)32(35)39-28-16-12-26(13-17-28)34(20-4-3-5-21-34)27-14-18-29(19-15-27)40-33(36)25-9-7-11-31(23-25)38-2/h6-19,22-23H,3-5,20-21H2,1-2H3
InChIKeyJPMINBNNHIWVKN-UHFFFAOYSA-N
MW536.62 g/mol
LogP7.39
Rot. Bonds8

About [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate

[4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate (PubChem CID 3090244) has the molecular formula C34H32O6 and a molecular weight of 536.62 g/mol. Its IUPAC name is [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate
PubChem CID3090244
Molecular FormulaC34H32O6
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC Name[4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(OC)c5)cc4)CCCCC3)cc2)c1
InChIInChI=1S/C34H32O6/c1-37-30-10-6-8-24(22-30)32(35)39-28-16-12-26(13-17-28)34(20-4-3-5-21-34)27-14-18-29(19-15-27)40-33(36)25-9-7-11-31(23-25)38-2/h6-19,22-23H,3-5,20-21H2,1-2H3
InChIKeyJPMINBNNHIWVKN-UHFFFAOYSA-N
XLogP7.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate with MolForge

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Related Compounds

2,2-Bis(4-(3,4-dicarboxyphenoxy)phenyl)propane dianhydride
CID 94483
2-Naphthyl benzoate
CID 66734
1,4-Phenylene bis((4-phenoxyphenyl)-methanone)
CID 2058710
Acetyl-podocarpic dimer
CID 9830426
Benzoic acid biphenyl-4-yl ester
CID 231743
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485
gamma-CO
CID 139596478
3-[4-(2-Methylbutan-2-yl)phenoxy]benzoic acid
CID 222268
1,2-Benzenedicarboxylic acid, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-
CID 169998
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate (CID 3090244) is [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(OC)c5)cc4)CCCCC3)cc2)c1.
What is the InChIKey of [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate?
The InChIKey is JPMINBNNHIWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O6/c1-37-30-10-6-8-24(22-30)32(35)39-28-16-12-26(13-17-28)34(20-4-3-5-21-34)27-14-18-29(19-15-27)40-33(36)25-9-7-11-31(23-25)38-2/h6-19,22-23H,3-5,20-21H2,1-2H3.
What are the key properties of [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate?
[4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate has a molecular weight of 536.62 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(3-methoxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 3090244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).