1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

C29H32F4O3 — CID 143909194

IUPAC1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(c2ccc(-c3ccc(OCC)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H32F4O3/c1-5-34-18(3)26(30)27(31)19(4)36-17-20-7-9-21(10-8-20)24-15-16-25(29(33)28(24)32)22-11-13-23(14-12-22)35-6-2/h11-16,20-21H,3-10,17H2,1-2H3/b27-26-
InChIKeySGLIAEYIQCQQHM-RQZHXJHFSA-N
MW504.56 g/mol
LogP8.54
Rot. Bonds11

About 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (PubChem CID 143909194) has the molecular formula C29H32F4O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
PubChem CID143909194
Molecular FormulaC29H32F4O3
Molecular Weight504.56 g/mol
Exact Mass504.23
IUPAC Name1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(c2ccc(-c3ccc(OCC)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H32F4O3/c1-5-34-18(3)26(30)27(31)19(4)36-17-20-7-9-21(10-8-20)24-15-16-25(29(33)28(24)32)22-11-13-23(14-12-22)35-6-2/h11-16,20-21H,3-10,17H2,1-2H3/b27-26-
InChIKeySGLIAEYIQCQQHM-RQZHXJHFSA-N
XLogP8.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol
CID 143909645
1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 143909452
1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
CID 143908847
1-[4-[(3Z)-3,4-difluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909651
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 143909647
1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene
CID 143909126
1-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]methyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946090
[(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate
CID 143909022
1-[[4-[2,3-difluoro-4-(4-prop-1-enylphenyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 77471031
but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol
CID 143909075

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (CID 143909194) is 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is C=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(c2ccc(-c3ccc(OCC)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The InChIKey is SGLIAEYIQCQQHM-RQZHXJHFSA-N. The full InChI is InChI=1S/C29H32F4O3/c1-5-34-18(3)26(30)27(31)19(4)36-17-20-7-9-21(10-8-20)24-15-16-25(29(33)28(24)32)22-11-13-23(14-12-22)35-6-2/h11-16,20-21H,3-10,17H2,1-2H3/b27-26-.
What are the key properties of 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene has a molecular weight of 504.56 g/mol, XLogP of 8.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 143909194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).