1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene

C33H36F4O3 — CID 89430912

IUPAC1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(COC2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C33H36F4O3/c1-3-5-19-38-25-12-7-22(8-13-25)27-16-17-28(32(36)31(27)35)23-9-14-26(15-10-23)40-21-24-11-18-29(33(37)30(24)34)39-20-6-4-2/h4,7-8,11-13,16-18,23,26H,2-3,5-6,9-10,14-15,19-21H2,1H3
InChIKeyPORLQFKIKWTDRN-UHFFFAOYSA-N
MW556.64 g/mol
LogP9.29
Rot. Bonds13

About 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene

1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene (PubChem CID 89430912) has the molecular formula C33H36F4O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
PubChem CID89430912
Molecular FormulaC33H36F4O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(COC2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C33H36F4O3/c1-3-5-19-38-25-12-7-22(8-13-25)27-16-17-28(32(36)31(27)35)23-9-14-26(15-10-23)40-21-24-11-18-29(33(37)30(24)34)39-20-6-4-2/h4,7-8,11-13,16-18,23,26H,2-3,5-6,9-10,14-15,19-21H2,1H3
InChIKeyPORLQFKIKWTDRN-UHFFFAOYSA-N
XLogP9.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene 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

1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
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-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene?
The IUPAC name of 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene (CID 89430912) is 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene is C=CCCOc1ccc(COC2CCC(c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene?
The InChIKey is PORLQFKIKWTDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4O3/c1-3-5-19-38-25-12-7-22(8-13-25)27-16-17-28(32(36)31(27)35)23-9-14-26(15-10-23)40-21-24-11-18-29(33(37)30(24)34)39-20-6-4-2/h4,7-8,11-13,16-18,23,26H,2-3,5-6,9-10,14-15,19-21H2,1H3.
What are the key properties of 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene?
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene has a molecular weight of 556.64 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).