1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene

C29H45FO — CID 19988273

IUPAC1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
SMILESCCCCCC1CCC(C2CC=C(CCc3ccc(OCCCC)c(F)c3)CC2)CC1
InChIInChI=1S/C29H45FO/c1-3-5-7-8-23-11-16-26(17-12-23)27-18-13-24(14-19-27)9-10-25-15-20-29(28(30)22-25)31-21-6-4-2/h13,15,20,22-23,26-27H,3-12,14,16-19,21H2,1-2H3
InChIKeyBHBDFSUYQSANAA-UHFFFAOYSA-N
MW428.68 g/mol
LogP9.05
Rot. Bonds12

About 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene

1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene (PubChem CID 19988273) has the molecular formula C29H45FO and a molecular weight of 428.68 g/mol. Its IUPAC name is 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene.

Molecular Properties

Compound Name1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
PubChem CID19988273
Molecular FormulaC29H45FO
Molecular Weight428.68 g/mol
Exact Mass428.35
IUPAC Name1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
SMILESCCCCCC1CCC(C2CC=C(CCc3ccc(OCCCC)c(F)c3)CC2)CC1
InChIInChI=1S/C29H45FO/c1-3-5-7-8-23-11-16-26(17-12-23)27-18-13-24(14-19-27)9-10-25-15-20-29(28(30)22-25)31-21-6-4-2/h13,15,20,22-23,26-27H,3-12,14,16-19,21H2,1-2H3
InChIKeyBHBDFSUYQSANAA-UHFFFAOYSA-N
XLogP9.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187
1-butyl-4-[2-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19988165
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
CID 19987960
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
The IUPAC name of 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene (CID 19988273) is 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene.
What is the SMILES notation for 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
The canonical SMILES for 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene is CCCCCC1CCC(C2CC=C(CCc3ccc(OCCCC)c(F)c3)CC2)CC1.
What is the InChIKey of 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
The InChIKey is BHBDFSUYQSANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FO/c1-3-5-7-8-23-11-16-26(17-12-23)27-18-13-24(14-19-27)9-10-25-15-20-29(28(30)22-25)31-21-6-4-2/h13,15,20,22-23,26-27H,3-12,14,16-19,21H2,1-2H3.
What are the key properties of 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene has a molecular weight of 428.68 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene is sourced from PubChem (CID 19988273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).