1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene

C37H29F3 — CID 134378005

IUPAC1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc(-c5ccc(C)cc5F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H29F3/c1-4-5-26-7-11-28(12-8-26)31-21-25(3)32(37(40)23-31)18-9-27-10-19-34(36(39)22-27)30-15-13-29(14-16-30)33-17-6-24(2)20-35(33)38/h6-8,10-17,19-23H,4-5H2,1-3H3
InChIKeyXHOFLCWUBDVDAH-UHFFFAOYSA-N
MW530.63 g/mol
LogP10.07
Rot. Bonds5

About 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene

1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene (PubChem CID 134378005) has the molecular formula C37H29F3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
PubChem CID134378005
Molecular FormulaC37H29F3
Molecular Weight530.63 g/mol
Exact Mass530.22
IUPAC Name1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc(-c5ccc(C)cc5F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H29F3/c1-4-5-26-7-11-28(12-8-26)31-21-25(3)32(37(40)23-31)18-9-27-10-19-34(36(39)22-27)30-15-13-29(14-16-30)33-17-6-24(2)20-35(33)38/h6-8,10-17,19-23H,4-5H2,1-3H3
InChIKeyXHOFLCWUBDVDAH-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
CID 134376185
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene
CID 134371288
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
CID 134376027
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134375965

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene?
The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene (CID 134378005) is 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene.
What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene?
The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc(-c5ccc(C)cc5F)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene?
The InChIKey is XHOFLCWUBDVDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3/c1-4-5-26-7-11-28(12-8-26)31-21-25(3)32(37(40)23-31)18-9-27-10-19-34(36(39)22-27)30-15-13-29(14-16-30)33-17-6-24(2)20-35(33)38/h6-8,10-17,19-23H,4-5H2,1-3H3.
What are the key properties of 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene?
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene has a molecular weight of 530.63 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene is sourced from PubChem (CID 134378005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).