(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid

C20H18O5 — CID 159795832

IUPAC(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid
SMILESCc1ccc(C(C(=O)COC(=O)/C=C/C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H18O5/c1-14-7-9-16(10-8-14)20(15-5-3-2-4-6-15)17(21)13-25-19(24)12-11-18(22)23/h2-12,20H,13H2,1H3,(H,22,23)/b12-11+
InChIKeyNJDWJBUJUKTTEG-VAWYXSNFSA-N
MW338.36 g/mol
LogP2.88
Rot. Bonds7

About (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid

(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid (PubChem CID 159795832) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid
PubChem CID159795832
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid
SMILESCc1ccc(C(C(=O)COC(=O)/C=C/C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H18O5/c1-14-7-9-16(10-8-14)20(15-5-3-2-4-6-15)17(21)13-25-19(24)12-11-18(22)23/h2-12,20H,13H2,1H3,(H,22,23)/b12-11+
InChIKeyNJDWJBUJUKTTEG-VAWYXSNFSA-N
XLogP2.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.88
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

methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
3-methoxy-1,1-diphenylpropan-2-one
CID 19419205
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
CID 87746936
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
CID 116940805
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid
CID 157417138
1,1,5,5-tetraphenylpentane-2,4-dione
CID 22951899

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid (CID 159795832) is (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid is Cc1ccc(C(C(=O)COC(=O)/C=C/C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid?
The InChIKey is NJDWJBUJUKTTEG-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18O5/c1-14-7-9-16(10-8-14)20(15-5-3-2-4-6-15)17(21)13-25-19(24)12-11-18(22)23/h2-12,20H,13H2,1H3,(H,22,23)/b12-11+.
What are the key properties of (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(4-methylphenyl)-2-oxo-3-phenylpropoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 159795832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).