1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene

C32H34F4O2 — CID 89430290

IUPAC1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene
SMILESCCCCOC1CC=C(c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C32H34F4O2/c1-3-5-20-38-25-15-12-23(13-16-25)26-17-14-24(29(33)30(26)34)11-8-21-6-9-22(10-7-21)27-18-19-28(37-4-2)32(36)31(27)35/h6-7,9-10,12,14,17-19,25H,3-5,8,11,13,15-16,20H2,1-2H3
InChIKeyQVRUZXCQJCNNSP-UHFFFAOYSA-N
MW526.61 g/mol
LogP8.85
Rot. Bonds11

About 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene

1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene (PubChem CID 89430290) has the molecular formula C32H34F4O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene
PubChem CID89430290
Molecular FormulaC32H34F4O2
Molecular Weight526.61 g/mol
Exact Mass526.25
IUPAC Name1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene
SMILESCCCCOC1CC=C(c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C32H34F4O2/c1-3-5-20-38-25-15-12-23(13-16-25)26-17-14-24(29(33)30(26)34)11-8-21-6-9-22(10-7-21)27-18-19-28(37-4-2)32(36)31(27)35/h6-7,9-10,12,14,17-19,25H,3-5,8,11,13,15-16,20H2,1-2H3
InChIKeyQVRUZXCQJCNNSP-UHFFFAOYSA-N
XLogP8.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 123521141
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-butoxy-4-[2-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]ethyl]-2,3-difluorobenzene
CID 88856444
1-ethoxy-4-[4-[3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]propyl]-3-fluorophenyl]-2,3-difluorobenzene
CID 122643434
1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene
CID 70946080
1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene;1-butoxy-2,3-difluoro-4-(4-propylphenyl)benzene;2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene;2,3-difluoro-1-(4-pentylphenyl)-4-propylbenzene;2,3-difluoro-1-pentyl-4-(4-propylphenyl)benzene;2,3-difluoro-1-propyl-4-(4-propylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-pentylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene
CID 158794675
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88856397
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967533

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene (CID 89430290) is 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene is CCCCOC1CC=C(c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene?
The InChIKey is QVRUZXCQJCNNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O2/c1-3-5-20-38-25-15-12-23(13-16-25)26-17-14-24(29(33)30(26)34)11-8-21-6-9-22(10-7-21)27-18-19-28(37-4-2)32(36)31(27)35/h6-7,9-10,12,14,17-19,25H,3-5,8,11,13,15-16,20H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene?
1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene has a molecular weight of 526.61 g/mol, XLogP of 8.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).