3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide

C24H15Cl2NO4 — CID 58408344

IUPAC3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(CCl)Cc1ccc2c(c1NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15Cl2NO4/c25-12-16(28)11-13-8-9-19-20(23(30)18-7-2-1-6-17(18)22(19)29)21(13)27-24(31)14-4-3-5-15(26)10-14/h1-10H,11-12H2,(H,27,31)
InChIKeyKIHKFJSIOPPNRS-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.72
Rot. Bonds5

About 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide

3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 58408344) has the molecular formula C24H15Cl2NO4 and a molecular weight of 452.29 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID58408344
Molecular FormulaC24H15Cl2NO4
Molecular Weight452.29 g/mol
Exact Mass451.04
IUPAC Name3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(CCl)Cc1ccc2c(c1NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15Cl2NO4/c25-12-16(28)11-13-8-9-19-20(23(30)18-7-2-1-6-17(18)22(19)29)21(13)27-24(31)14-4-3-5-15(26)10-14/h1-10H,11-12H2,(H,27,31)
InChIKeyKIHKFJSIOPPNRS-UHFFFAOYSA-N
XLogP4.72
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide (CID 58408344) is 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide is O=C(CCl)Cc1ccc2c(c1NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is KIHKFJSIOPPNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO4/c25-12-16(28)11-13-8-9-19-20(23(30)18-7-2-1-6-17(18)22(19)29)21(13)27-24(31)14-4-3-5-15(26)10-14/h1-10H,11-12H2,(H,27,31).
What are the key properties of 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide?
3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 452.29 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 58408344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).