(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

C33H36F2O3 — CID 102018022

IUPAC(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C33H36F2O3/c1-2-3-4-5-6-7-8-9-10-11-25-37-29-23-19-27(20-24-29)16-15-26-17-21-28(22-18-26)33(36)38-32-30(34)13-12-14-31(32)35/h12-14,17-24H,2-11,25H2,1H3
InChIKeyURWVTXYZZQYLMK-UHFFFAOYSA-N
MW518.64 g/mol
LogP8.88
Rot. Bonds14

About (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (PubChem CID 102018022) has the molecular formula C33H36F2O3 and a molecular weight of 518.64 g/mol. Its IUPAC name is (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
PubChem CID102018022
Molecular FormulaC33H36F2O3
Molecular Weight518.64 g/mol
Exact Mass518.26
IUPAC Name(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C33H36F2O3/c1-2-3-4-5-6-7-8-9-10-11-25-37-29-23-19-27(20-24-29)16-15-26-17-21-28(22-18-26)33(36)38-32-30(34)13-12-14-31(32)35/h12-14,17-24H,2-11,25H2,1H3
InChIKeyURWVTXYZZQYLMK-UHFFFAOYSA-N
XLogP8.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
The IUPAC name of (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (CID 102018022) is (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
The canonical SMILES for (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3c(F)cccc3F)cc2)cc1.
What is the InChIKey of (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
The InChIKey is URWVTXYZZQYLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2O3/c1-2-3-4-5-6-7-8-9-10-11-25-37-29-23-19-27(20-24-29)16-15-26-17-21-28(22-18-26)33(36)38-32-30(34)13-12-14-31(32)35/h12-14,17-24H,2-11,25H2,1H3.
What are the key properties of (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate has a molecular weight of 518.64 g/mol, XLogP of 8.88, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 102018022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).