2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene

C34H39F3O — CID 67731720

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(OC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C34H39F3O/c1-3-4-5-6-7-8-9-10-27-17-22-31(34(37)33(27)36)26-13-11-24(12-14-26)28-18-21-30(32(35)23-28)25-15-19-29(38-2)20-16-25/h11-15,17-18,21-23,29H,3-10,16,19-20H2,1-2H3
InChIKeyFZADINSSMRXHPF-UHFFFAOYSA-N
MW520.68 g/mol
LogP10.31
Rot. Bonds12

About 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene (PubChem CID 67731720) has the molecular formula C34H39F3O and a molecular weight of 520.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
PubChem CID67731720
Molecular FormulaC34H39F3O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(OC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C34H39F3O/c1-3-4-5-6-7-8-9-10-27-17-22-31(34(37)33(27)36)26-13-11-24(12-14-26)28-18-21-30(32(35)23-28)25-15-19-29(38-2)20-16-25/h11-15,17-18,21-23,29H,3-10,16,19-20H2,1-2H3
InChIKeyFZADINSSMRXHPF-UHFFFAOYSA-N
XLogP10.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene (CID 67731720) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene is CCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(OC)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?
The InChIKey is FZADINSSMRXHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O/c1-3-4-5-6-7-8-9-10-27-17-22-31(34(37)33(27)36)26-13-11-24(12-14-26)28-18-21-30(32(35)23-28)25-15-19-29(38-2)20-16-25/h11-15,17-18,21-23,29H,3-10,16,19-20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene has a molecular weight of 520.68 g/mol, XLogP of 10.31, 12 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-[3-fluoro-4-(4-methoxycyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene is sourced from PubChem (CID 67731720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).