1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene

C30H42ClFO — CID 59256952

IUPAC1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(C3CC=C(c4ccc(OCC)c(Cl)c4F)CC3)CC2)CC1
InChIInChI=1S/C30H42ClFO/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-4-2)29(31)30(27)32/h3,17,19-25H,1,4-16,18H2,2H3
InChIKeyRRQZODOTYHOWGG-UHFFFAOYSA-N
MW473.12 g/mol
LogP9.64
Rot. Bonds8

About 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene

1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene (PubChem CID 59256952) has the molecular formula C30H42ClFO and a molecular weight of 473.12 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
PubChem CID59256952
Molecular FormulaC30H42ClFO
Molecular Weight473.12 g/mol
Exact Mass472.29
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(C3CC=C(c4ccc(OCC)c(Cl)c4F)CC3)CC2)CC1
InChIInChI=1S/C30H42ClFO/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-4-2)29(31)30(27)32/h3,17,19-25H,1,4-16,18H2,2H3
InChIKeyRRQZODOTYHOWGG-UHFFFAOYSA-N
XLogP9.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.12
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene with MolForge

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Related Compounds

1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
CID 89077035
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
CID 59257319
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
CID 67739766
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67739355
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene
CID 67739819
2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
CID 76631862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene (CID 59256952) is 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene is C=CCCC1CCC(C2CCC(C3CC=C(c4ccc(OCC)c(Cl)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene?
The InChIKey is RRQZODOTYHOWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClFO/c1-3-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-4-2)29(31)30(27)32/h3,17,19-25H,1,4-16,18H2,2H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene?
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene has a molecular weight of 473.12 g/mol, XLogP of 9.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene is sourced from PubChem (CID 59256952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).