[4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate

C32H36F2O5 — CID 67895999

IUPAC[4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)Oc2ccc(Oc3ccc(OC(=O)C4(CC=C)CCC(F)CC4)cc3)cc2)CCC(F)CC1
InChIInChI=1S/C32H36F2O5/c1-3-17-31(19-13-23(33)14-20-31)29(35)38-27-9-5-25(6-10-27)37-26-7-11-28(12-8-26)39-30(36)32(18-4-2)21-15-24(34)16-22-32/h3-12,23-24H,1-2,13-22H2
InChIKeyHSUNQGUQXBZJJD-UHFFFAOYSA-N
MW538.63 g/mol
LogP8.24
Rot. Bonds10

About [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate

[4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 67895999) has the molecular formula C32H36F2O5 and a molecular weight of 538.63 g/mol. Its IUPAC name is [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID67895999
Molecular FormulaC32H36F2O5
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name[4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)Oc2ccc(Oc3ccc(OC(=O)C4(CC=C)CCC(F)CC4)cc3)cc2)CCC(F)CC1
InChIInChI=1S/C32H36F2O5/c1-3-17-31(19-13-23(33)14-20-31)29(35)38-27-9-5-25(6-10-27)37-26-7-11-28(12-8-26)39-30(36)32(18-4-2)21-15-24(34)16-22-32/h3-12,23-24H,1-2,13-22H2
InChIKeyHSUNQGUQXBZJJD-UHFFFAOYSA-N
XLogP8.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate (CID 67895999) is [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)Oc2ccc(Oc3ccc(OC(=O)C4(CC=C)CCC(F)CC4)cc3)cc2)CCC(F)CC1.
What is the InChIKey of [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is HSUNQGUQXBZJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2O5/c1-3-17-31(19-13-23(33)14-20-31)29(35)38-27-9-5-25(6-10-27)37-26-7-11-28(12-8-26)39-30(36)32(18-4-2)21-15-24(34)16-22-32/h3-12,23-24H,1-2,13-22H2.
What are the key properties of [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate?
[4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluoro-1-prop-2-enylcyclohexanecarbonyl)oxyphenoxy]phenyl] 4-fluoro-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 67895999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).