1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene

C32H44F2O — CID 139767243

IUPAC1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc(OCCCCCC(C)C)c(F)c2F)cc1
InChIInChI=1S/C32H44F2O/c1-4-5-6-7-8-9-10-13-16-27-17-19-28(20-18-27)21-22-29-23-24-30(32(34)31(29)33)35-25-14-11-12-15-26(2)3/h17-20,23-24,26H,4-16,25H2,1-3H3
InChIKeyDLZXDVJHESWLBR-UHFFFAOYSA-N
MW482.70 g/mol
LogP9.64
Rot. Bonds16

About 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene

1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene (PubChem CID 139767243) has the molecular formula C32H44F2O and a molecular weight of 482.70 g/mol. Its IUPAC name is 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene.

Molecular Properties

Compound Name1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
PubChem CID139767243
Molecular FormulaC32H44F2O
Molecular Weight482.70 g/mol
Exact Mass482.34
IUPAC Name1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc(OCCCCCC(C)C)c(F)c2F)cc1
InChIInChI=1S/C32H44F2O/c1-4-5-6-7-8-9-10-13-16-27-17-19-28(20-18-27)21-22-29-23-24-30(32(34)31(29)33)35-25-14-11-12-15-26(2)3/h17-20,23-24,26H,4-16,25H2,1-3H3
InChIKeyDLZXDVJHESWLBR-UHFFFAOYSA-N
XLogP9.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 59.64
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-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene?
The IUPAC name of 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene (CID 139767243) is 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene.
What is the SMILES notation for 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene?
The canonical SMILES for 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene is CCCCCCCCCCc1ccc(C#Cc2ccc(OCCCCCC(C)C)c(F)c2F)cc1.
What is the InChIKey of 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene?
The InChIKey is DLZXDVJHESWLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2O/c1-4-5-6-7-8-9-10-13-16-27-17-19-28(20-18-27)21-22-29-23-24-30(32(34)31(29)33)35-25-14-11-12-15-26(2)3/h17-20,23-24,26H,4-16,25H2,1-3H3.
What are the key properties of 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene?
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene has a molecular weight of 482.70 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene is sourced from PubChem (CID 139767243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).