2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene

C25H28ClFO — CID 59257118

IUPAC2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
SMILESC/C=C/CCc1ccc(C2CC=C(c3ccc(OCC)c(Cl)c3F)CC2)cc1
InChIInChI=1S/C25H28ClFO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)24(26)25(22)27/h3,5,8-11,14,16-17,20H,4,6-7,12-13,15H2,1-2H3/b5-3+
InChIKeyNRGGTAADWOCLMO-HWKANZROSA-N
MW398.95 g/mol
LogP7.74
Rot. Bonds7

About 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene

2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene (PubChem CID 59257118) has the molecular formula C25H28ClFO and a molecular weight of 398.95 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
PubChem CID59257118
Molecular FormulaC25H28ClFO
Molecular Weight398.95 g/mol
Exact Mass398.18
IUPAC Name2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
SMILESC/C=C/CCc1ccc(C2CC=C(c3ccc(OCC)c(Cl)c3F)CC2)cc1
InChIInChI=1S/C25H28ClFO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)24(26)25(22)27/h3,5,8-11,14,16-17,20H,4,6-7,12-13,15H2,1-2H3/b5-3+
InChIKeyNRGGTAADWOCLMO-HWKANZROSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.95
LogP ≤ 57.74
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-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
CID 59257123
1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856344
1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453760
1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 76790642
1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene
CID 59257200
1-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluoro-4-pent-3-enylbenzene
CID 76631877
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene
CID 77417259
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453779
1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453838
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene (CID 59257118) is 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene is C/C=C/CCc1ccc(C2CC=C(c3ccc(OCC)c(Cl)c3F)CC2)cc1.
What is the InChIKey of 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene?
The InChIKey is NRGGTAADWOCLMO-HWKANZROSA-N. The full InChI is InChI=1S/C25H28ClFO/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)24(26)25(22)27/h3,5,8-11,14,16-17,20H,4,6-7,12-13,15H2,1-2H3/b5-3+.
What are the key properties of 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene?
2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene has a molecular weight of 398.95 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 59257118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).