4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid

C18H17ClO3 — CID 3726487

IUPAC4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
SMILESCCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17ClO3/c1-2-12-3-5-13(6-4-12)16(18(21)22)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,2,11H2,1H3,(H,21,22)
InChIKeyDGRWWEGVDYDLAO-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.34
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid

4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid (PubChem CID 3726487) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
PubChem CID3726487
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
SMILESCCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17ClO3/c1-2-12-3-5-13(6-4-12)16(18(21)22)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,2,11H2,1H3,(H,21,22)
InChIKeyDGRWWEGVDYDLAO-UHFFFAOYSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid (CID 3726487) is 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid is CCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid?
The InChIKey is DGRWWEGVDYDLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-2-12-3-5-13(6-4-12)16(18(21)22)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,2,11H2,1H3,(H,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid has a molecular weight of 316.78 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 3726487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).