[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate

C29H34O8 — CID 163885438

IUPAC[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(OC(=O)C4CCC(OC)CC4)CC3)cc2)cc1
InChIInChI=1S/C29H34O8/c1-33-22-9-3-19(4-10-22)27(30)35-24-13-7-21(8-14-24)29(32)37-26-17-15-25(16-18-26)36-28(31)20-5-11-23(34-2)12-6-20/h5-6,11-12,15-19,21-22,24H,3-4,7-10,13-14H2,1-2H3
InChIKeyPWXTXYXBHUHMBJ-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.13
Rot. Bonds8

About [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate

[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate (PubChem CID 163885438) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
PubChem CID163885438
Molecular FormulaC29H34O8
Molecular Weight510.58 g/mol
Exact Mass510.23
IUPAC Name[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(OC(=O)C4CCC(OC)CC4)CC3)cc2)cc1
InChIInChI=1S/C29H34O8/c1-33-22-9-3-19(4-10-22)27(30)35-24-13-7-21(8-14-24)29(32)37-26-17-15-25(16-18-26)36-28(31)20-5-11-23(34-2)12-6-20/h5-6,11-12,15-19,21-22,24H,3-4,7-10,13-14H2,1-2H3
InChIKeyPWXTXYXBHUHMBJ-UHFFFAOYSA-N
XLogP5.13
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
CID 134467382
methyl 4-[4-(4-methoxybenzoyl)oxycyclohexanecarbonyl]oxy-2-methylbenzoate
CID 142394288
[4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 163462511
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
CID 70387000
(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
CID 163769646
[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate
CID 173316115
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
4-[4-[4-(propanoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyl)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;bis(4-[4-[4-(propanoyloxymethoxy)phenoxy]carbonylcyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid)
CID 157357757

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate (CID 163885438) is [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(OC(=O)C4CCC(OC)CC4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
The InChIKey is PWXTXYXBHUHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O8/c1-33-22-9-3-19(4-10-22)27(30)35-24-13-7-21(8-14-24)29(32)37-26-17-15-25(16-18-26)36-28(31)20-5-11-23(34-2)12-6-20/h5-6,11-12,15-19,21-22,24H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate?
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate has a molecular weight of 510.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 163885438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).