[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate

C26H30O4 — CID 122549311

IUPAC[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C26H30O4/c27-25(21-7-3-1-4-8-21)29-23-15-11-19(12-16-23)20-13-17-24(18-14-20)30-26(28)22-9-5-2-6-10-22/h11-18,21-22H,1-10H2
InChIKeyLTFOGQDHAKTCNX-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.32
Rot. Bonds5

About [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate

[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate (PubChem CID 122549311) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
PubChem CID122549311
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C26H30O4/c27-25(21-7-3-1-4-8-21)29-23-15-11-19(12-16-23)20-13-17-24(18-14-20)30-26(28)22-9-5-2-6-10-22/h11-18,21-22H,1-10H2
InChIKeyLTFOGQDHAKTCNX-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate
CID 670641
(3,5-diphenylphenyl) cyclopentanecarboxylate
CID 44572266
(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
CID 787369
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate (CID 122549311) is [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate is O=C(Oc1ccc(-c2ccc(OC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate?
The InChIKey is LTFOGQDHAKTCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c27-25(21-7-3-1-4-8-21)29-23-15-11-19(12-16-23)20-13-17-24(18-14-20)30-26(28)22-9-5-2-6-10-22/h11-18,21-22H,1-10H2.
What are the key properties of [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate?
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate has a molecular weight of 406.52 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 122549311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).