5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid

C26H24Cl2O3 — CID 163700491

IUPAC5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(CC(=O)Cc3ccc(Cl)c(Cl)c3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H24Cl2O3/c1-26(2,3)20-9-7-17(8-10-20)18-5-6-19(22(15-18)25(30)31)14-21(29)12-16-4-11-23(27)24(28)13-16/h4-11,13,15H,12,14H2,1-3H3,(H,30,31)
InChIKeyKANYQQONSXTTGA-UHFFFAOYSA-N
MW455.38 g/mol
LogP7.01
Rot. Bonds6

About 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid

5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid (PubChem CID 163700491) has the molecular formula C26H24Cl2O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid
PubChem CID163700491
Molecular FormulaC26H24Cl2O3
Molecular Weight455.38 g/mol
Exact Mass454.11
IUPAC Name5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(CC(=O)Cc3ccc(Cl)c(Cl)c3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H24Cl2O3/c1-26(2,3)20-9-7-17(8-10-20)18-5-6-19(22(15-18)25(30)31)14-21(29)12-16-4-11-23(27)24(28)13-16/h4-11,13,15H,12,14H2,1-3H3,(H,30,31)
InChIKeyKANYQQONSXTTGA-UHFFFAOYSA-N
XLogP7.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid (CID 163700491) is 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid is CC(C)(C)c1ccc(-c2ccc(CC(=O)Cc3ccc(Cl)c(Cl)c3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid?
The InChIKey is KANYQQONSXTTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2O3/c1-26(2,3)20-9-7-17(8-10-20)18-5-6-19(22(15-18)25(30)31)14-21(29)12-16-4-11-23(27)24(28)13-16/h4-11,13,15H,12,14H2,1-3H3,(H,30,31).
What are the key properties of 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid?
5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid has a molecular weight of 455.38 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-[3-(3,4-dichlorophenyl)-2-oxopropyl]benzoic acid is sourced from PubChem (CID 163700491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).