(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate

C31H31F3O4 — CID 89431105

IUPAC(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
SMILESC=CCCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C31H31F3O4/c1-3-5-18-37-28-17-14-24(19-27(28)32)38-31(35)22-8-6-20(7-9-22)25-15-16-26(30(34)29(25)33)21-10-12-23(13-11-21)36-4-2/h3,6-9,14-17,19,21,23H,1,4-5,10-13,18H2,2H3
InChIKeyZRMPLSFAAPLTOL-UHFFFAOYSA-N
MW524.58 g/mol
LogP8.01
Rot. Bonds10

About (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate

(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate (PubChem CID 89431105) has the molecular formula C31H31F3O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate.

Molecular Properties

Compound Name(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
PubChem CID89431105
Molecular FormulaC31H31F3O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
SMILESC=CCCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C31H31F3O4/c1-3-5-18-37-28-17-14-24(19-27(28)32)38-31(35)22-8-6-20(7-9-22)25-15-16-26(30(34)29(25)33)21-10-12-23(13-11-21)36-4-2/h3,6-9,14-17,19,21,23H,1,4-5,10-13,18H2,2H3
InChIKeyZRMPLSFAAPLTOL-UHFFFAOYSA-N
XLogP8.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 58.01
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-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate 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

(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
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]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
[4-(ethoxymethyl)-3-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124812
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790

Frequently Asked Questions

What is the IUPAC name of (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
The IUPAC name of (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate (CID 89431105) is (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate.
What is the SMILES notation for (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
The canonical SMILES for (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate is C=CCCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)cc1F.
What is the InChIKey of (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
The InChIKey is ZRMPLSFAAPLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3O4/c1-3-5-18-37-28-17-14-24(19-27(28)32)38-31(35)22-8-6-20(7-9-22)25-15-16-26(30(34)29(25)33)21-10-12-23(13-11-21)36-4-2/h3,6-9,14-17,19,21,23H,1,4-5,10-13,18H2,2H3.
What are the key properties of (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate?
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate has a molecular weight of 524.58 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate is sourced from PubChem (CID 89431105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).