[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate

C33H34F4O4 — CID 89430104

IUPAC[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
SMILESC=CCCOc1ccc(C2CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C33H34F4O4/c1-3-5-19-39-24-13-11-22(12-14-24)26-16-18-28(32(37)30(26)35)41-33(38)23-9-7-21(8-10-23)25-15-17-27(31(36)29(25)34)40-20-6-4-2/h4,11-18,21,23H,2-3,5-10,19-20H2,1H3
InChIKeyNXQVRCDKNPJLOZ-UHFFFAOYSA-N
MW570.62 g/mol
LogP8.92
Rot. Bonds12

About [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate

[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate (PubChem CID 89430104) has the molecular formula C33H34F4O4 and a molecular weight of 570.62 g/mol. Its IUPAC name is [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
PubChem CID89430104
Molecular FormulaC33H34F4O4
Molecular Weight570.62 g/mol
Exact Mass570.24
IUPAC Name[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
SMILESC=CCCOc1ccc(C2CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C33H34F4O4/c1-3-5-19-39-24-13-11-22(12-14-24)26-16-18-28(32(37)30(26)35)41-33(38)23-9-7-21(8-10-23)25-15-17-27(31(36)29(25)34)40-20-6-4-2/h4,11-18,21,23H,2-3,5-10,19-20H2,1H3
InChIKeyNXQVRCDKNPJLOZ-UHFFFAOYSA-N
XLogP8.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67737207
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate (CID 89430104) is [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate is C=CCCOc1ccc(C2CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is NXQVRCDKNPJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O4/c1-3-5-19-39-24-13-11-22(12-14-24)26-16-18-28(32(37)30(26)35)41-33(38)23-9-7-21(8-10-23)25-15-17-27(31(36)29(25)34)40-20-6-4-2/h4,11-18,21,23H,2-3,5-10,19-20H2,1H3.
What are the key properties of [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89430104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).