1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

C27H31F — CID 54283016

IUPAC1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCc1ccc(C2CCC(C=CC#Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31F/c1-2-3-4-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-5-6-9-24-14-20-27(28)21-15-24/h5,8,10-11,14-17,20-21,23,26H,2-4,7,12-13,18-19H2,1H3
InChIKeyRSCGKAVDVRVJHF-UHFFFAOYSA-N
MW374.54 g/mol
LogP7.44
Rot. Bonds6

About 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 54283016) has the molecular formula C27H31F and a molecular weight of 374.54 g/mol. Its IUPAC name is 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID54283016
Molecular FormulaC27H31F
Molecular Weight374.54 g/mol
Exact Mass374.24
IUPAC Name1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCc1ccc(C2CCC(C=CC#Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31F/c1-2-3-4-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-5-6-9-24-14-20-27(28)21-15-24/h5,8,10-11,14-17,20-21,23,26H,2-4,7,12-13,18-19H2,1H3
InChIKeyRSCGKAVDVRVJHF-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.54
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54427913
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 54283016) is 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCCCc1ccc(C2CCC(C=CC#Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is RSCGKAVDVRVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F/c1-2-3-4-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-5-6-9-24-14-20-27(28)21-15-24/h5,8,10-11,14-17,20-21,23,26H,2-4,7,12-13,18-19H2,1H3.
What are the key properties of 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 374.54 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 54283016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).