3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid

C20H18O6 — CID 158672507

IUPAC3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C(=O)Oc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H18O6/c1-13-8-10-15(11-9-13)18(26-19(23)14(2)12-17(21)22)20(24)25-16-6-4-3-5-7-16/h3-11,18H,2,12H2,1H3,(H,21,22)
InChIKeyIECUMJWKAKXXCF-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.22
Rot. Bonds7

About 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid

3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid (PubChem CID 158672507) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
PubChem CID158672507
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C(=O)Oc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H18O6/c1-13-8-10-15(11-9-13)18(26-19(23)14(2)12-17(21)22)20(24)25-16-6-4-3-5-7-16/h3-11,18H,2,12H2,1H3,(H,21,22)
InChIKeyIECUMJWKAKXXCF-UHFFFAOYSA-N
XLogP3.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
CID 141044770
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid
CID 161072463
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
(2-oxo-2-phenoxy-1-phenylethyl) benzoate
CID 57212874
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate
CID 141044785
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate
CID 15433121
1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695206
phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87373079

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid (CID 158672507) is 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC(C(=O)Oc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid?
The InChIKey is IECUMJWKAKXXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-13-8-10-15(11-9-13)18(26-19(23)14(2)12-17(21)22)20(24)25-16-6-4-3-5-7-16/h3-11,18H,2,12H2,1H3,(H,21,22).
What are the key properties of 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid?
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid has a molecular weight of 354.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid is sourced from PubChem (CID 158672507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).