3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid

C24H18Cl2O4 — CID 15293591

IUPAC3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18Cl2O4/c25-20-8-4-15(5-9-20)22(27)13-19(17-2-1-3-18(12-17)24(29)30)14-23(28)16-6-10-21(26)11-7-16/h1-12,19H,13-14H2,(H,29,30)
InChIKeyFFGIBGINGKAPMB-UHFFFAOYSA-N
MW441.31 g/mol
LogP6.32
Rot. Bonds8

About 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid

3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid (PubChem CID 15293591) has the molecular formula C24H18Cl2O4 and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid
PubChem CID15293591
Molecular FormulaC24H18Cl2O4
Molecular Weight441.31 g/mol
Exact Mass440.06
IUPAC Name3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H18Cl2O4/c25-20-8-4-15(5-9-20)22(27)13-19(17-2-1-3-18(12-17)24(29)30)14-23(28)16-6-10-21(26)11-7-16/h1-12,19H,13-14H2,(H,29,30)
InChIKeyFFGIBGINGKAPMB-UHFFFAOYSA-N
XLogP6.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The IUPAC name of 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid (CID 15293591) is 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid.
What is the SMILES notation for 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The canonical SMILES for 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid is O=C(O)c1cccc(C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The InChIKey is FFGIBGINGKAPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2O4/c25-20-8-4-15(5-9-20)22(27)13-19(17-2-1-3-18(12-17)24(29)30)14-23(28)16-6-10-21(26)11-7-16/h1-12,19H,13-14H2,(H,29,30).
What are the key properties of 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid?
3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid has a molecular weight of 441.31 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5-bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid is sourced from PubChem (CID 15293591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).