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

C27H26O7 — CID 172869617

IUPACmethyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(OC)cc(C(=O)C(=O)c3cc(OC)cc(OC)c3)c2)cc1
InChIInChI=1S/C27H26O7/c1-31-22-12-18(6-5-17-7-9-19(10-8-17)27(30)34-4)11-20(13-22)25(28)26(29)21-14-23(32-2)16-24(15-21)33-3/h7-16H,5-6H2,1-4H3
InChIKeyXKRXJYPZIUCMGP-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.35
Rot. Bonds10

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

methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate (PubChem CID 172869617) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
PubChem CID172869617
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Namemethyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(OC)cc(C(=O)C(=O)c3cc(OC)cc(OC)c3)c2)cc1
InChIInChI=1S/C27H26O7/c1-31-22-12-18(6-5-17-7-9-19(10-8-17)27(30)34-4)11-20(13-22)25(28)26(29)21-14-23(32-2)16-24(15-21)33-3/h7-16H,5-6H2,1-4H3
InChIKeyXKRXJYPZIUCMGP-UHFFFAOYSA-N
XLogP4.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
methyl 4-[2-[6-[2-(3,5-dimethoxyphenyl)ethyl]pyrazin-2-yl]ethyl]benzoate
CID 175639771
1-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate (CID 172869617) is methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2cc(OC)cc(C(=O)C(=O)c3cc(OC)cc(OC)c3)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate?
The InChIKey is XKRXJYPZIUCMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-31-22-12-18(6-5-17-7-9-19(10-8-17)27(30)34-4)11-20(13-22)25(28)26(29)21-14-23(32-2)16-24(15-21)33-3/h7-16H,5-6H2,1-4H3.
What are the key properties of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate?
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate has a molecular weight of 462.50 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate is sourced from PubChem (CID 172869617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).