1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene

C26H38ClFO — CID 59257435

IUPAC1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
SMILESCCCCOc1ccc(C2=CCC(C3CCC(CCCC)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C26H38ClFO/c1-3-5-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-24(26(28)25(23)27)29-18-6-4-2/h14,16-17,19-21H,3-13,15,18H2,1-2H3
InChIKeyVYUXGBUHFHLEJY-UHFFFAOYSA-N
MW421.04 g/mol
LogP8.84
Rot. Bonds9

About 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene

1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene (PubChem CID 59257435) has the molecular formula C26H38ClFO and a molecular weight of 421.04 g/mol. Its IUPAC name is 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
PubChem CID59257435
Molecular FormulaC26H38ClFO
Molecular Weight421.04 g/mol
Exact Mass420.26
IUPAC Name1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
SMILESCCCCOc1ccc(C2=CCC(C3CCC(CCCC)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C26H38ClFO/c1-3-5-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-24(26(28)25(23)27)29-18-6-4-2/h14,16-17,19-21H,3-13,15,18H2,1-2H3
InChIKeyVYUXGBUHFHLEJY-UHFFFAOYSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.04
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
CID 76631862
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631831
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-butoxy-2,3-difluoro-4-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene;trans-(2S,5R)-2-(4-butoxy-2,3-difluorophenyl)-5-(4-propylcyclohexyl)cyclohexan-1-ol
CID 162034019
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene?
The IUPAC name of 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene (CID 59257435) is 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene is CCCCOc1ccc(C2=CCC(C3CCC(CCCC)CC3)CC2)c(Cl)c1F.
What is the InChIKey of 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene?
The InChIKey is VYUXGBUHFHLEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFO/c1-3-5-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-24(26(28)25(23)27)29-18-6-4-2/h14,16-17,19-21H,3-13,15,18H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene?
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene has a molecular weight of 421.04 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene is sourced from PubChem (CID 59257435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).