4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid

C20H20O6 — CID 86202874

IUPAC4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid
SMILESCCOC(=O)CC(C(=O)O)c1ccccc1C(=O)c1cccc(OC)c1
InChIInChI=1S/C20H20O6/c1-3-26-18(21)12-17(20(23)24)15-9-4-5-10-16(15)19(22)13-7-6-8-14(11-13)25-2/h4-11,17H,3,12H2,1-2H3,(H,23,24)
InChIKeyZMWCMJTUUAXTIY-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.05
Rot. Bonds8

About 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid

4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid (PubChem CID 86202874) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid
PubChem CID86202874
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid
SMILESCCOC(=O)CC(C(=O)O)c1ccccc1C(=O)c1cccc(OC)c1
InChIInChI=1S/C20H20O6/c1-3-26-18(21)12-17(20(23)24)15-9-4-5-10-16(15)19(22)13-7-6-8-14(11-13)25-2/h4-11,17H,3,12H2,1-2H3,(H,23,24)
InChIKeyZMWCMJTUUAXTIY-UHFFFAOYSA-N
XLogP3.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethoxyphenyl)-(3-methoxyphenyl)methanone
CID 62802553
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
(3-chloro-2-methylphenyl)-(3-methoxyphenyl)methanone
CID 103693734
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
(3-methoxyphenyl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 116613239
3-(3-methoxyphenoxy)-2-(2-methylphenyl)propanoic acid
CID 117244358
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
(3-methoxyphenyl)-(2-methylquinolin-4-yl)methanone
CID 105078324

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid (CID 86202874) is 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid is CCOC(=O)CC(C(=O)O)c1ccccc1C(=O)c1cccc(OC)c1.
What is the InChIKey of 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid?
The InChIKey is ZMWCMJTUUAXTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-3-26-18(21)12-17(20(23)24)15-9-4-5-10-16(15)19(22)13-7-6-8-14(11-13)25-2/h4-11,17H,3,12H2,1-2H3,(H,23,24).
What are the key properties of 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid?
4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid has a molecular weight of 356.37 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[2-(3-methoxybenzoyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 86202874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).