2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid

C20H19ClO5 — CID 66759466

IUPAC2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid
SMILESCCc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H19ClO5/c1-2-12-3-5-14(6-4-12)17(22)11-16(18(19(23)24)20(25)26)13-7-9-15(21)10-8-13/h3-10,16,18H,2,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyQGPSHGKDTUMNAB-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.04
Rot. Bonds8

About 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid

2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid (PubChem CID 66759466) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid
PubChem CID66759466
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid
SMILESCCc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H19ClO5/c1-2-12-3-5-14(6-4-12)17(22)11-16(18(19(23)24)20(25)26)13-7-9-15(21)10-8-13/h3-10,16,18H,2,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyQGPSHGKDTUMNAB-UHFFFAOYSA-N
XLogP4.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid (CID 66759466) is 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid is CCc1ccc(C(=O)CC(c2ccc(Cl)cc2)C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid?
The InChIKey is QGPSHGKDTUMNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO5/c1-2-12-3-5-14(6-4-12)17(22)11-16(18(19(23)24)20(25)26)13-7-9-15(21)10-8-13/h3-10,16,18H,2,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid?
2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid has a molecular weight of 374.82 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 66759466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).