ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate

C36H26O6 — CID 11577608

IUPACethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)cc(C#Cc2ccc(C#Cc3ccc(C#Cc4cc(O)cc(C(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C36H26O6/c1-3-41-35(39)31-19-29(21-33(37)23-31)17-15-27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)16-18-30-20-32(24-34(38)22-30)36(40)42-4-2/h7-14,19-24,37-38H,3-4H2,1-2H3
InChIKeyBKHIZZPAVNSWHU-UHFFFAOYSA-N
MW554.60 g/mol
LogP5.65
Rot. Bonds4

About ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate

ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate (PubChem CID 11577608) has the molecular formula C36H26O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
PubChem CID11577608
Molecular FormulaC36H26O6
Molecular Weight554.60 g/mol
Exact Mass554.17
IUPAC Nameethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)cc(C#Cc2ccc(C#Cc3ccc(C#Cc4cc(O)cc(C(=O)OCC)c4)cc3)cc2)c1
InChIInChI=1S/C36H26O6/c1-3-41-35(39)31-19-29(21-33(37)23-31)17-15-27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)16-18-30-20-32(24-34(38)22-30)36(40)42-4-2/h7-14,19-24,37-38H,3-4H2,1-2H3
InChIKeyBKHIZZPAVNSWHU-UHFFFAOYSA-N
XLogP5.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate with MolForge

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Related Compounds

ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate
CID 11150254
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate?
The IUPAC name of ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate (CID 11577608) is ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate.
What is the SMILES notation for ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate?
The canonical SMILES for ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate is CCOC(=O)c1cc(O)cc(C#Cc2ccc(C#Cc3ccc(C#Cc4cc(O)cc(C(=O)OCC)c4)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate?
The InChIKey is BKHIZZPAVNSWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O6/c1-3-41-35(39)31-19-29(21-33(37)23-31)17-15-27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)16-18-30-20-32(24-34(38)22-30)36(40)42-4-2/h7-14,19-24,37-38H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate?
ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate has a molecular weight of 554.60 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate is sourced from PubChem (CID 11577608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).