methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate

C29H26O7 — CID 171933786

IUPACmethyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(C#Cc3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1OC
InChIInChI=1S/C29H26O7/c1-31-24-14-10-20(16-28(24)35-5)8-12-22-17-21(25(32-2)18-26(22)33-3)11-7-19-9-13-23(29(30)36-6)27(15-19)34-4/h9-10,13-18H,1-6H3
InChIKeyBWRRPMYTXZTTLZ-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.32
Rot. Bonds6

About methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate

methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate (PubChem CID 171933786) has the molecular formula C29H26O7 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
PubChem CID171933786
Molecular FormulaC29H26O7
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Namemethyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(C#Cc3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1OC
InChIInChI=1S/C29H26O7/c1-31-24-14-10-20(16-28(24)35-5)8-12-22-17-21(25(32-2)18-26(22)33-3)11-7-19-9-13-23(29(30)36-6)27(15-19)34-4/h9-10,13-18H,1-6H3
InChIKeyBWRRPMYTXZTTLZ-UHFFFAOYSA-N
XLogP4.32
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
CID 171840730
CID 171840730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate (CID 171933786) is methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate is COC(=O)c1ccc(C#Cc2cc(C#Cc3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1OC.
What is the InChIKey of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate?
The InChIKey is BWRRPMYTXZTTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O7/c1-31-24-14-10-20(16-28(24)35-5)8-12-22-17-21(25(32-2)18-26(22)33-3)11-7-19-9-13-23(29(30)36-6)27(15-19)34-4/h9-10,13-18H,1-6H3.
What are the key properties of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate?
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate has a molecular weight of 486.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 171933786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).