[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate

C44H34F4O6 — CID 101148932

IUPAC[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate
SMILESCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(C#Cc5ccc(OCCCC)c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C44H34F4O6/c1-3-5-26-51-37-24-22-31(39(45)41(37)47)16-10-29-12-18-33(19-13-29)43(49)53-35-8-7-9-36(28-35)54-44(50)34-20-14-30(15-21-34)11-17-32-23-25-38(42(48)40(32)46)52-27-6-4-2/h7-9,12-15,18-25,28H,3-6,26-27H2,1-2H3
InChIKeyBIAMOUXDUILTOG-UHFFFAOYSA-N
MW734.74 g/mol
LogP9.84
Rot. Bonds12

About [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate

[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate (PubChem CID 101148932) has the molecular formula C44H34F4O6 and a molecular weight of 734.74 g/mol. Its IUPAC name is [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate.

Molecular Properties

Compound Name[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate
PubChem CID101148932
Molecular FormulaC44H34F4O6
Molecular Weight734.74 g/mol
Exact Mass734.23
IUPAC Name[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate
SMILESCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(C#Cc5ccc(OCCCC)c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C44H34F4O6/c1-3-5-26-51-37-24-22-31(39(45)41(37)47)16-10-29-12-18-33(19-13-29)43(49)53-35-8-7-9-36(28-35)54-44(50)34-20-14-30(15-21-34)11-17-32-23-25-38(42(48)40(32)46)52-27-6-4-2/h7-9,12-15,18-25,28H,3-6,26-27H2,1-2H3
InChIKeyBIAMOUXDUILTOG-UHFFFAOYSA-N
XLogP9.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.74
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 101068820
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate?
The IUPAC name of [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate (CID 101148932) is [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate.
What is the SMILES notation for [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate?
The canonical SMILES for [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate is CCCCOc1ccc(C#Cc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(C#Cc5ccc(OCCCC)c(F)c5F)cc4)c3)cc2)c(F)c1F.
What is the InChIKey of [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate?
The InChIKey is BIAMOUXDUILTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F4O6/c1-3-5-26-51-37-24-22-31(39(45)41(37)47)16-10-29-12-18-33(19-13-29)43(49)53-35-8-7-9-36(28-35)54-44(50)34-20-14-30(15-21-34)11-17-32-23-25-38(42(48)40(32)46)52-27-6-4-2/h7-9,12-15,18-25,28H,3-6,26-27H2,1-2H3.
What are the key properties of [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate?
[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate has a molecular weight of 734.74 g/mol, XLogP of 9.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate is sourced from PubChem (CID 101148932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).