[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate

C28H30O4 — CID 20724203

IUPAC[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(CCc2ccc(OCOc3ccccc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C28H30O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h2,5-6,9-10,13-20,24H,1,3-4,7-8,11-12,21H2
InChIKeyWNCZZMCZYRFBRG-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.37
Rot. Bonds9

About [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate

[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate (PubChem CID 20724203) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
PubChem CID20724203
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(CCc2ccc(OCOc3ccccc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C28H30O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h2,5-6,9-10,13-20,24H,1,3-4,7-8,11-12,21H2
InChIKeyWNCZZMCZYRFBRG-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate (CID 20724203) is [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate is O=C(Oc1ccc(CCc2ccc(OCOc3ccccc3)cc2)cc1)C1CCCCC1.
What is the InChIKey of [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate?
The InChIKey is WNCZZMCZYRFBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h2,5-6,9-10,13-20,24H,1,3-4,7-8,11-12,21H2.
What are the key properties of [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate?
[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate has a molecular weight of 430.54 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 20724203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).