[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate

C26H32O4 — CID 21053167

IUPAC[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
SMILESCCCc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C26H32O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-12,15-16,22,24H,3-6,13-14,17-18H2,1-2H3
InChIKeyZTVRDROKFWXJJT-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.91
Rot. Bonds8

About [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate

[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate (PubChem CID 21053167) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
PubChem CID21053167
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
SMILESCCCc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C26H32O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-12,15-16,22,24H,3-6,13-14,17-18H2,1-2H3
InChIKeyZTVRDROKFWXJJT-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.91
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-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
CID 163769646
[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate
CID 134597429
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
CID 158933803
CID 159386596
CID 159386596
(4-butylphenyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658290
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate?
The IUPAC name of [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate (CID 21053167) is [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate.
What is the SMILES notation for [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate?
The canonical SMILES for [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate is CCCc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(CCC)cc3)CC2)cc1.
What is the InChIKey of [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate?
The InChIKey is ZTVRDROKFWXJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-12,15-16,22,24H,3-6,13-14,17-18H2,1-2H3.
What are the key properties of [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate?
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate has a molecular weight of 408.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate is sourced from PubChem (CID 21053167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).