4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate

C22H22O7 — CID 144731542

IUPAC4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccccc3)CC2)cc1
InChIInChI=1S/C22H22O7/c1-26-22(25)29-19-13-11-18(12-14-19)28-21(24)16-9-7-15(8-10-16)20(23)27-17-5-3-2-4-6-17/h2-6,11-16H,7-10H2,1H3
InChIKeyLYLSPNPWHZRAMK-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.15
Rot. Bonds5

About 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate

4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate (PubChem CID 144731542) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
PubChem CID144731542
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccccc3)CC2)cc1
InChIInChI=1S/C22H22O7/c1-26-22(25)29-19-13-11-18(12-14-19)28-21(24)16-9-7-15(8-10-16)20(23)27-17-5-3-2-4-6-17/h2-6,11-16H,7-10H2,1H3
InChIKeyLYLSPNPWHZRAMK-UHFFFAOYSA-N
XLogP4.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
methyl (4-phenoxyphenyl) carbonate
CID 19704468
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
hydron;phenyl cycloheptanecarboxylate
CID 174768034
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
CID 164675050
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate (CID 144731542) is 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate is COC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccccc3)CC2)cc1.
What is the InChIKey of 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate?
The InChIKey is LYLSPNPWHZRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-26-22(25)29-19-13-11-18(12-14-19)28-21(24)16-9-7-15(8-10-16)20(23)27-17-5-3-2-4-6-17/h2-6,11-16H,7-10H2,1H3.
What are the key properties of 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate?
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate has a molecular weight of 398.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 144731542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).