2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene

C30H37FO2 — CID 90049395

IUPAC2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc(OCCCCCCOC)cc3)c(F)c2)CC1
InChIInChI=1S/C30H37FO2/c1-3-8-24-9-14-26(15-10-24)28-18-17-27(30(31)23-28)16-11-25-12-19-29(20-13-25)33-22-7-5-4-6-21-32-2/h3,12-13,17-20,23-24,26H,1,4-10,14-15,21-22H2,2H3
InChIKeyPODNLEOALYUBOY-UHFFFAOYSA-N
MW448.62 g/mol
LogP7.66
Rot. Bonds11

About 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene

2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene (PubChem CID 90049395) has the molecular formula C30H37FO2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene
PubChem CID90049395
Molecular FormulaC30H37FO2
Molecular Weight448.62 g/mol
Exact Mass448.28
IUPAC Name2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc(OCCCCCCOC)cc3)c(F)c2)CC1
InChIInChI=1S/C30H37FO2/c1-3-8-24-9-14-26(15-10-24)28-18-17-27(30(31)23-28)16-11-25-12-19-29(20-13-25)33-22-7-5-4-6-21-32-2/h3,12-13,17-20,23-24,26H,1,4-10,14-15,21-22H2,2H3
InChIKeyPODNLEOALYUBOY-UHFFFAOYSA-N
XLogP7.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
1-butoxy-4-(4-prop-2-enylcyclohexyl)benzene
CID 20676986
1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
CID 70386944
1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139877377
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867247
2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870181
1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene
CID 139850878
2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867275
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene (CID 90049395) is 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene is C=CCC1CCC(c2ccc(C#Cc3ccc(OCCCCCCOC)cc3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene?
The InChIKey is PODNLEOALYUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FO2/c1-3-8-24-9-14-26(15-10-24)28-18-17-27(30(31)23-28)16-11-25-12-19-29(20-13-25)33-22-7-5-4-6-21-32-2/h3,12-13,17-20,23-24,26H,1,4-10,14-15,21-22H2,2H3.
What are the key properties of 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene?
2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene has a molecular weight of 448.62 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene is sourced from PubChem (CID 90049395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).