methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

C36H24O6 — CID 67068299

IUPACmethyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)OC)cc3)cc(C#Cc3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C36H24O6/c1-40-34(37)31-16-10-25(11-17-31)4-7-28-22-29(8-5-26-12-18-32(19-13-26)35(38)41-2)24-30(23-28)9-6-27-14-20-33(21-15-27)36(39)42-3/h10-24H,1-3H3
InChIKeyNELTYGFCXYARFG-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.25
Rot. Bonds3

About methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 67068299) has the molecular formula C36H24O6 and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID67068299
Molecular FormulaC36H24O6
Molecular Weight552.58 g/mol
Exact Mass552.16
IUPAC Namemethyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)OC)cc3)cc(C#Cc3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C36H24O6/c1-40-34(37)31-16-10-25(11-17-31)4-7-28-22-29(8-5-26-12-18-32(19-13-26)35(38)41-2)24-30(23-28)9-6-27-14-20-33(21-15-27)36(39)42-3/h10-24H,1-3H3
InChIKeyNELTYGFCXYARFG-UHFFFAOYSA-N
XLogP5.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate
CID 122233428
methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate
CID 66560271
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 67068299) is methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)OC)cc3)cc(C#Cc3ccc(C(=O)OC)cc3)c2)cc1.
What is the InChIKey of methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is NELTYGFCXYARFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O6/c1-40-34(37)31-16-10-25(11-17-31)4-7-28-22-29(8-5-26-12-18-32(19-13-26)35(38)41-2)24-30(23-28)9-6-27-14-20-33(21-15-27)36(39)42-3/h10-24H,1-3H3.
What are the key properties of methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 552.58 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 67068299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).