methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate

C27H22O5 — CID 170459702

IUPACmethyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccccc2)cc1OC
InChIInChI=1S/C27H22O5/c1-29-24-16-20(12-15-23(24)27(28)32-4)11-14-22-18-26(31-3)25(30-2)17-21(22)13-10-19-8-6-5-7-9-19/h5-9,12,15-18H,1-4H3
InChIKeyPIVDPHDQJGPDOP-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.30
Rot. Bonds4

About methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate

methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate (PubChem CID 170459702) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
PubChem CID170459702
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Namemethyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccccc2)cc1OC
InChIInChI=1S/C27H22O5/c1-29-24-16-20(12-15-23(24)27(28)32-4)11-14-22-18-26(31-3)25(30-2)17-21(22)13-10-19-8-6-5-7-9-19/h5-9,12,15-18H,1-4H3
InChIKeyPIVDPHDQJGPDOP-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'}

Analyze methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
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 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate (CID 170459702) is methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate is COC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccccc2)cc1OC.
What is the InChIKey of methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate?
The InChIKey is PIVDPHDQJGPDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-29-24-16-20(12-15-23(24)27(28)32-4)11-14-22-18-26(31-3)25(30-2)17-21(22)13-10-19-8-6-5-7-9-19/h5-9,12,15-18H,1-4H3.
What are the key properties of methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate?
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)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-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 170459702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).