methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate

C27H22O5 — CID 170457022

IUPACmethyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22O5/c1-29-24-15-9-20(10-16-24)8-14-23-18-26(31-3)25(30-2)17-22(23)13-7-19-5-11-21(12-6-19)27(28)32-4/h5-6,9-12,15-18H,1-4H3
InChIKeyBWALRAZIBMGZNO-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.30
Rot. Bonds4

About methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate

methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 170457022) 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-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID170457022
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Namemethyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22O5/c1-29-24-15-9-20(10-16-24)8-14-23-18-26(31-3)25(30-2)17-22(23)13-7-19-5-11-21(12-6-19)27(28)32-4/h5-6,9-12,15-18H,1-4H3
InChIKeyBWALRAZIBMGZNO-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-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
anisole;methyl 4-methoxybenzoate
CID 158093995
1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
CID 102261966
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 170457022) is methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is BWALRAZIBMGZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-29-24-15-9-20(10-16-24)8-14-23-18-26(31-3)25(30-2)17-22(23)13-7-19-5-11-21(12-6-19)27(28)32-4/h5-6,9-12,15-18H,1-4H3.
What are the key properties of methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate?
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate 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-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 170457022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).