3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene

C23H30ClFO — CID 141281492

IUPAC3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
SMILESCCCC1=CCC(C2CC=C(c3ccc(OCC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C23H30ClFO/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h6,12,14-15,17-18H,3-5,7-11,13H2,1-2H3
InChIKeyPHAZMXCBCBQAMC-UHFFFAOYSA-N
MW376.94 g/mol
LogP7.59
Rot. Bonds6

About 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene

3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene (PubChem CID 141281492) has the molecular formula C23H30ClFO and a molecular weight of 376.94 g/mol. Its IUPAC name is 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
PubChem CID141281492
Molecular FormulaC23H30ClFO
Molecular Weight376.94 g/mol
Exact Mass376.20
IUPAC Name3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
SMILESCCCC1=CCC(C2CC=C(c3ccc(OCC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C23H30ClFO/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h6,12,14-15,17-18H,3-5,7-11,13H2,1-2H3
InChIKeyPHAZMXCBCBQAMC-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.94
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
CID 59257281
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
2-chloro-1-(cyclohexen-1-yl)-4-ethoxy-3-fluorobenzene
CID 153354265
[6-ethoxy-2-fluoro-3-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phosphane
CID 166903499
1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 177267203
1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene?
The IUPAC name of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene (CID 141281492) is 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene?
The canonical SMILES for 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene is CCCC1=CCC(C2CC=C(c3ccc(OCC)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene?
The InChIKey is PHAZMXCBCBQAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFO/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h6,12,14-15,17-18H,3-5,7-11,13H2,1-2H3.
What are the key properties of 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene?
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene has a molecular weight of 376.94 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 141281492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).