[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate

C27H34O7 — CID 88957994

IUPAC[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate
SMILESCCCC(OCC1CO1)Oc1ccc(OC(=O)c2ccc(OCC3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C27H34O7/c1-2-3-26(32-18-25-17-31-25)33-23-12-14-24(15-13-23)34-27(29)20-6-10-22(11-7-20)30-16-19-4-8-21(28)9-5-19/h6-7,10-15,19,21,25-26,28H,2-5,8-9,16-18H2,1H3
InChIKeyFXBLUMOSJZWXDB-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.76
Rot. Bonds12

About [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate

[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate (PubChem CID 88957994) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate
PubChem CID88957994
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate
SMILESCCCC(OCC1CO1)Oc1ccc(OC(=O)c2ccc(OCC3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C27H34O7/c1-2-3-26(32-18-25-17-31-25)33-23-12-14-24(15-13-23)34-27(29)20-6-10-22(11-7-20)30-16-19-4-8-21(28)9-5-19/h6-7,10-15,19,21,25-26,28H,2-5,8-9,16-18H2,1H3
InChIKeyFXBLUMOSJZWXDB-UHFFFAOYSA-N
XLogP4.76
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 89467653
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88957932
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957934
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065
[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate
CID 23516353
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436

Frequently Asked Questions

What is the IUPAC name of [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate?
The IUPAC name of [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate (CID 88957994) is [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate.
What is the SMILES notation for [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate?
The canonical SMILES for [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate is CCCC(OCC1CO1)Oc1ccc(OC(=O)c2ccc(OCC3CCC(O)CC3)cc2)cc1.
What is the InChIKey of [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate?
The InChIKey is FXBLUMOSJZWXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7/c1-2-3-26(32-18-25-17-31-25)33-23-12-14-24(15-13-23)34-27(29)20-6-10-22(11-7-20)30-16-19-4-8-21(28)9-5-19/h6-7,10-15,19,21,25-26,28H,2-5,8-9,16-18H2,1H3.
What are the key properties of [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate?
[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate has a molecular weight of 470.56 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate is sourced from PubChem (CID 88957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).