5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene

C33H30F2O — CID 134375901

IUPAC5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
SMILESCCCCOc1cc(F)c(C#Cc2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2)c(CC)c1
InChIInChI=1S/C33H30F2O/c1-4-6-19-36-29-20-25(5-2)30(33(35)22-29)17-11-24-9-14-27(15-10-24)31-18-16-28(21-32(31)34)26-12-7-23(3)8-13-26/h7-10,12-16,18,20-22H,4-6,19H2,1-3H3
InChIKeyOCLDUKIRDVUXFA-UHFFFAOYSA-N
MW480.60 g/mol
LogP8.75
Rot. Bonds7

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

5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene (PubChem CID 134375901) has the molecular formula C33H30F2O and a molecular weight of 480.60 g/mol. Its IUPAC name is 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
PubChem CID134375901
Molecular FormulaC33H30F2O
Molecular Weight480.60 g/mol
Exact Mass480.23
IUPAC Name5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
SMILESCCCCOc1cc(F)c(C#Cc2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2)c(CC)c1
InChIInChI=1S/C33H30F2O/c1-4-6-19-36-29-20-25(5-2)30(33(35)22-29)17-11-24-9-14-27(15-10-24)31-18-16-28(21-32(31)34)26-12-7-23(3)8-13-26/h7-10,12-16,18,20-22H,4-6,19H2,1-3H3
InChIKeyOCLDUKIRDVUXFA-UHFFFAOYSA-N
XLogP8.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
CID 134376168
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
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
2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
CID 134376169
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 151633281
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene?
The IUPAC name of 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene (CID 134375901) is 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene?
The canonical SMILES for 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene is CCCCOc1cc(F)c(C#Cc2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2)c(CC)c1.
What is the InChIKey of 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene?
The InChIKey is OCLDUKIRDVUXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2O/c1-4-6-19-36-29-20-25(5-2)30(33(35)22-29)17-11-24-9-14-27(15-10-24)31-18-16-28(21-32(31)34)26-12-7-23(3)8-13-26/h7-10,12-16,18,20-22H,4-6,19H2,1-3H3.
What are the key properties of 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene?
5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene has a molecular weight of 480.60 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 134375901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).