1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene

C30H36F4O2 — CID 141293741

IUPAC1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
SMILESCCCCCCCCOc1ccc(C2=CCC(c3ccc(OCCCC)c(F)c3F)=CC2)c(F)c1F
InChIInChI=1S/C30H36F4O2/c1-3-5-7-8-9-10-20-36-26-18-16-24(28(32)30(26)34)22-13-11-21(12-14-22)23-15-17-25(29(33)27(23)31)35-19-6-4-2/h11,14-18H,3-10,12-13,19-20H2,1-2H3
InChIKeyDXYNQDDSTGHQHY-UHFFFAOYSA-N
MW504.61 g/mol
LogP9.42
Rot. Bonds14

About 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene

1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene (PubChem CID 141293741) has the molecular formula C30H36F4O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
PubChem CID141293741
Molecular FormulaC30H36F4O2
Molecular Weight504.61 g/mol
Exact Mass504.27
IUPAC Name1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
SMILESCCCCCCCCOc1ccc(C2=CCC(c3ccc(OCCCC)c(F)c3F)=CC2)c(F)c1F
InChIInChI=1S/C30H36F4O2/c1-3-5-7-8-9-10-20-36-26-18-16-24(28(32)30(26)34)22-13-11-21(12-14-22)23-15-17-25(29(33)27(23)31)35-19-6-4-2/h11,14-18H,3-10,12-13,19-20H2,1-2H3
InChIKeyDXYNQDDSTGHQHY-UHFFFAOYSA-N
XLogP9.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 59.42
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-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
CID 21267095
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371
2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene (CID 141293741) is 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene is CCCCCCCCOc1ccc(C2=CCC(c3ccc(OCCCC)c(F)c3F)=CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene?
The InChIKey is DXYNQDDSTGHQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O2/c1-3-5-7-8-9-10-20-36-26-18-16-24(28(32)30(26)34)22-13-11-21(12-14-22)23-15-17-25(29(33)27(23)31)35-19-6-4-2/h11,14-18H,3-10,12-13,19-20H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene?
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene has a molecular weight of 504.61 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 141293741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).