[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate

C28H30O7 — CID 173316115

IUPAC[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)Oc2ccc(C(=O)C3CCC(C(=O)OC4CCC(O)CC4)CC3)cc2)cc1
InChIInChI=1S/C28H30O7/c29-17-18-1-3-21(4-2-18)27(32)34-24-13-9-20(10-14-24)26(31)19-5-7-22(8-6-19)28(33)35-25-15-11-23(30)12-16-25/h1-4,9-10,13-14,17,19,22-23,25,30H,5-8,11-12,15-16H2
InChIKeyCOZAPLUFIVYAOE-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.55
Rot. Bonds7

About [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate

[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate (PubChem CID 173316115) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate.

Molecular Properties

Compound Name[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate
PubChem CID173316115
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)Oc2ccc(C(=O)C3CCC(C(=O)OC4CCC(O)CC4)CC3)cc2)cc1
InChIInChI=1S/C28H30O7/c29-17-18-1-3-21(4-2-18)27(32)34-24-13-9-20(10-14-24)26(31)19-5-7-22(8-6-19)28(33)35-25-15-11-23(30)12-16-25/h1-4,9-10,13-14,17,19,22-23,25,30H,5-8,11-12,15-16H2
InChIKeyCOZAPLUFIVYAOE-UHFFFAOYSA-N
XLogP4.55
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 5096613
(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
CID 163769646
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
CID 163578474
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
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
cyclopropyl cyclopropanecarboxylate
CID 54407874
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-hydroxyphenyl) 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 89467653

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate?
The IUPAC name of [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate (CID 173316115) is [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate.
What is the SMILES notation for [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate?
The canonical SMILES for [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate is O=Cc1ccc(C(=O)Oc2ccc(C(=O)C3CCC(C(=O)OC4CCC(O)CC4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate?
The InChIKey is COZAPLUFIVYAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O7/c29-17-18-1-3-21(4-2-18)27(32)34-24-13-9-20(10-14-24)26(31)19-5-7-22(8-6-19)28(33)35-25-15-11-23(30)12-16-25/h1-4,9-10,13-14,17,19,22-23,25,30H,5-8,11-12,15-16H2.
What are the key properties of [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate?
[4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate has a molecular weight of 478.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-hydroxycyclohexyl)oxycarbonylcyclohexanecarbonyl]phenyl] 4-formylbenzoate is sourced from PubChem (CID 173316115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).