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

C27H22O5 — CID 170459546

IUPACmethyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C27H22O5/c1-29-24-16-14-22(18-26(24)31-3)12-10-20-7-5-19(6-8-20)9-11-21-13-15-23(27(28)32-4)25(17-21)30-2/h5-8,13-18H,1-4H3
InChIKeyCTQHGDZHDUMSCO-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.30
Rot. Bonds4

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

methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate (PubChem CID 170459546) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
PubChem CID170459546
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Namemethyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C27H22O5/c1-29-24-16-14-22(18-26(24)31-3)12-10-20-7-5-19(6-8-20)9-11-21-13-15-23(27(28)32-4)25(17-21)30-2/h5-8,13-18H,1-4H3
InChIKeyCTQHGDZHDUMSCO-UHFFFAOYSA-N
XLogP4.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
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-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate (CID 170459546) is methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate is COC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(OC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate?
The InChIKey is CTQHGDZHDUMSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-29-24-16-14-22(18-26(24)31-3)12-10-20-7-5-19(6-8-20)9-11-21-13-15-23(27(28)32-4)25(17-21)30-2/h5-8,13-18H,1-4H3.
What are the key properties of methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate?
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate has a molecular weight of 426.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 170459546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).