1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene

C40H35F3 — CID 134371288

IUPAC1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene
SMILESCCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C#Cc5c(F)cc(C)cc5CC)cc4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C40H35F3/c1-4-6-30-14-21-36(39(42)25-30)33-16-9-28(10-17-33)7-8-31-15-22-37(40(43)26-31)34-18-11-29(12-19-34)13-20-35-32(5-2)23-27(3)24-38(35)41/h9-12,14-19,21-26H,4-8H2,1-3H3
InChIKeyPOHRUUZMFBQKOB-UHFFFAOYSA-N
MW572.71 g/mol
LogP10.45
Rot. Bonds8

About 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene

1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene (PubChem CID 134371288) has the molecular formula C40H35F3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene.

Molecular Properties

Compound Name1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene
PubChem CID134371288
Molecular FormulaC40H35F3
Molecular Weight572.71 g/mol
Exact Mass572.27
IUPAC Name1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene
SMILESCCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C#Cc5c(F)cc(C)cc5CC)cc4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C40H35F3/c1-4-6-30-14-21-36(39(42)25-30)33-16-9-28(10-17-33)7-8-31-15-22-37(40(43)26-31)34-18-11-29(12-19-34)13-20-35-32(5-2)23-27(3)24-38(35)41/h9-12,14-19,21-26H,4-8H2,1-3H3
InChIKeyPOHRUUZMFBQKOB-UHFFFAOYSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 510.45
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-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
CID 134375901
1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene
CID 134377847
1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
CID 134376168
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene?
The IUPAC name of 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) is 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene.
What is the SMILES notation for 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene?
The canonical SMILES for 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene is CCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C#Cc5c(F)cc(C)cc5CC)cc4)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene?
The InChIKey is POHRUUZMFBQKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3/c1-4-6-30-14-21-36(39(42)25-30)33-16-9-28(10-17-33)7-8-31-15-22-37(40(43)26-31)34-18-11-29(12-19-34)13-20-35-32(5-2)23-27(3)24-38(35)41/h9-12,14-19,21-26H,4-8H2,1-3H3.
What are the key properties of 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene?
1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene has a molecular weight of 572.71 g/mol, XLogP of 10.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene is sourced from PubChem (CID 134371288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).