2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid

C20H17ClO5 — CID 102464849

IUPAC2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO5/c1-13-2-3-15(11-19(23)24)10-17(13)18(22)12-26-20(25)9-6-14-4-7-16(21)8-5-14/h2-10H,11-12H2,1H3,(H,23,24)/b9-6+
InChIKeyRDSQIJHDLOWONU-RMKNXTFCSA-N
MW372.80 g/mol
LogP3.71
Rot. Bonds7

About 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid

2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid (PubChem CID 102464849) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
PubChem CID102464849
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO5/c1-13-2-3-15(11-19(23)24)10-17(13)18(22)12-26-20(25)9-6-14-4-7-16(21)8-5-14/h2-10H,11-12H2,1H3,(H,23,24)/b9-6+
InChIKeyRDSQIJHDLOWONU-RMKNXTFCSA-N
XLogP3.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 53.71
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

2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464852
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4311119
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187346
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849600
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid (CID 102464849) is 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
The InChIKey is RDSQIJHDLOWONU-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-13-2-3-15(11-19(23)24)10-17(13)18(22)12-26-20(25)9-6-14-4-7-16(21)8-5-14/h2-10H,11-12H2,1H3,(H,23,24)/b9-6+.
What are the key properties of 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid has a molecular weight of 372.80 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid is sourced from PubChem (CID 102464849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).