2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene

C38H45F3O — CID 77345346

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
SMILESCC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C38H45F3O/c1-3-5-6-24-42-36-23-22-34(37(40)38(36)41)31-18-16-30(17-19-31)33-21-20-32(25-35(33)39)29-14-12-28(13-15-29)27-10-8-26(7-4-2)9-11-27/h4,7,16-23,25-29H,3,5-6,8-15,24H2,1-2H3
InChIKeyNEXCBHITJDZECB-UHFFFAOYSA-N
MW574.77 g/mol
LogP11.66
Rot. Bonds10

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene (PubChem CID 77345346) has the molecular formula C38H45F3O and a molecular weight of 574.77 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
PubChem CID77345346
Molecular FormulaC38H45F3O
Molecular Weight574.77 g/mol
Exact Mass574.34
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
SMILESCC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C38H45F3O/c1-3-5-6-24-42-36-23-22-34(37(40)38(36)41)31-18-16-30(17-19-31)33-21-20-32(25-35(33)39)29-14-12-28(13-15-29)27-10-8-26(7-4-2)9-11-27/h4,7,16-23,25-29H,3,5-6,8-15,24H2,1-2H3
InChIKeyNEXCBHITJDZECB-UHFFFAOYSA-N
XLogP11.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 511.66
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

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
CID 77345634
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 77345699
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 88998468

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene (CID 77345346) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene is CC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene?
The InChIKey is NEXCBHITJDZECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3O/c1-3-5-6-24-42-36-23-22-34(37(40)38(36)41)31-18-16-30(17-19-31)33-21-20-32(25-35(33)39)29-14-12-28(13-15-29)27-10-8-26(7-4-2)9-11-27/h4,7,16-23,25-29H,3,5-6,8-15,24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene has a molecular weight of 574.77 g/mol, XLogP of 11.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene is sourced from PubChem (CID 77345346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).