(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid

C20H18O5 — CID 159082412

IUPAC(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESCc1cccc(C(=O)C(OC(=O)/C=C/C(=O)O)c2cccc(C)c2)c1
InChIInChI=1S/C20H18O5/c1-13-5-3-7-15(11-13)19(24)20(16-8-4-6-14(2)12-16)25-18(23)10-9-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b10-9+
InChIKeyKBAGBOKCOOGCLU-MDZDMXLPSA-N
MW338.36 g/mol
LogP3.41
Rot. Bonds6

About (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid

(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid (PubChem CID 159082412) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
PubChem CID159082412
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESCc1cccc(C(=O)C(OC(=O)/C=C/C(=O)O)c2cccc(C)c2)c1
InChIInChI=1S/C20H18O5/c1-13-5-3-7-15(11-13)19(24)20(16-8-4-6-14(2)12-16)25-18(23)10-9-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b10-9+
InChIKeyKBAGBOKCOOGCLU-MDZDMXLPSA-N
XLogP3.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252
[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
CID 71400570
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346253
3-methylbenzoic acid
CID 7418
(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 158068422
(E)-but-2-enedioic acid;1-[2-methoxy-2-(3-methylphenyl)ethyl]-1-methylhydrazine
CID 46930333
1-(3-methylphenyl)prop-2-enyl hydrogen carbonate
CID 175208386

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid (CID 159082412) is (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid is Cc1cccc(C(=O)C(OC(=O)/C=C/C(=O)O)c2cccc(C)c2)c1.
What is the InChIKey of (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
The InChIKey is KBAGBOKCOOGCLU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-5-3-7-15(11-13)19(24)20(16-8-4-6-14(2)12-16)25-18(23)10-9-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b10-9+.
What are the key properties of (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid?
(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 159082412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).