1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene

C30H32F2 — CID 102430609

IUPAC1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)c(F)c1
InChIInChI=1S/C30H32F2/c1-4-6-7-8-25-20-29(31)28(30(32)21-25)18-13-23-9-14-26(15-10-23)27-16-11-24(12-17-27)19-22(3)5-2/h9-12,14-17,20-22H,4-8,19H2,1-3H3/t22-/m0/s1
InChIKeyDWDVOETXOQISPJ-QFIPXVFZSA-N
MW430.58 g/mol
LogP8.35
Rot. Bonds8

About 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene

1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene (PubChem CID 102430609) has the molecular formula C30H32F2 and a molecular weight of 430.58 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
PubChem CID102430609
Molecular FormulaC30H32F2
Molecular Weight430.58 g/mol
Exact Mass430.25
IUPAC Name1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)c(F)c1
InChIInChI=1S/C30H32F2/c1-4-6-7-8-25-20-29(31)28(30(32)21-25)18-13-23-9-14-26(15-10-23)27-16-11-24(12-17-27)19-22(3)5-2/h9-12,14-17,20-22H,4-8,19H2,1-3H3/t22-/m0/s1
InChIKeyDWDVOETXOQISPJ-QFIPXVFZSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 58.35
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

2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene?
The IUPAC name of 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene (CID 102430609) is 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene.
What is the SMILES notation for 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene?
The canonical SMILES for 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene is CCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene?
The InChIKey is DWDVOETXOQISPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32F2/c1-4-6-7-8-25-20-29(31)28(30(32)21-25)18-13-23-9-14-26(15-10-23)27-16-11-24(12-17-27)19-22(3)5-2/h9-12,14-17,20-22H,4-8,19H2,1-3H3/t22-/m0/s1.
What are the key properties of 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene?
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene has a molecular weight of 430.58 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene is sourced from PubChem (CID 102430609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).