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

C28H24O8 — CID 172869711

IUPACmethyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C(=O)C(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C28H24O8/c1-32-21-12-20(13-22(15-21)33-2)26(29)27(30)23-16-25(35-4)24(34-3)14-19(23)11-8-17-6-9-18(10-7-17)28(31)36-5/h6-7,9-10,12-16H,1-5H3
InChIKeyMKQGSTQPBVTGNZ-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.97
Rot. Bonds8

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

methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate (PubChem CID 172869711) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
PubChem CID172869711
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Namemethyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C(=O)C(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C28H24O8/c1-32-21-12-20(13-22(15-21)33-2)26(29)27(30)23-16-25(35-4)24(34-3)14-19(23)11-8-17-6-9-18(10-7-17)28(31)36-5/h6-7,9-10,12-16H,1-5H3
InChIKeyMKQGSTQPBVTGNZ-UHFFFAOYSA-N
XLogP3.97
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate (CID 172869711) is methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc(OC)c(OC)cc2C(=O)C(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate?
The InChIKey is MKQGSTQPBVTGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8/c1-32-21-12-20(13-22(15-21)33-2)26(29)27(30)23-16-25(35-4)24(34-3)14-19(23)11-8-17-6-9-18(10-7-17)28(31)36-5/h6-7,9-10,12-16H,1-5H3.
What are the key properties of methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate?
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate has a molecular weight of 488.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate is sourced from PubChem (CID 172869711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).