3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide

C28H16Cl2N2O6 — CID 3019232

IUPAC3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(=O)c3cccc(Cl)c3)c1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H16Cl2N2O6/c29-15-6-4-13(5-7-15)27(37)31-17-8-10-19(33)23-21(17)25(35)24-20(34)11-9-18(22(24)26(23)36)32-28(38)14-2-1-3-16(30)12-14/h1-12,33-34H,(H,31,37)(H,32,38)
InChIKeyVSVIXEIZLUKQCE-UHFFFAOYSA-N
MW547.35 g/mol
LogP5.68
Rot. Bonds4

About 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide

3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 3019232) has the molecular formula C28H16Cl2N2O6 and a molecular weight of 547.35 g/mol. Its IUPAC name is 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID3019232
Molecular FormulaC28H16Cl2N2O6
Molecular Weight547.35 g/mol
Exact Mass546.04
IUPAC Name3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(=O)c3cccc(Cl)c3)c1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H16Cl2N2O6/c29-15-6-4-13(5-7-15)27(37)31-17-8-10-19(33)23-21(17)25(35)24-20(34)11-9-18(22(24)26(23)36)32-28(38)14-2-1-3-16(30)12-14/h1-12,33-34H,(H,31,37)(H,32,38)
InChIKeyVSVIXEIZLUKQCE-UHFFFAOYSA-N
XLogP5.68
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.35
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide (CID 3019232) is 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide is O=C(Nc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(=O)c3cccc(Cl)c3)c1C2=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is VSVIXEIZLUKQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N2O6/c29-15-6-4-13(5-7-15)27(37)31-17-8-10-19(33)23-21(17)25(35)24-20(34)11-9-18(22(24)26(23)36)32-28(38)14-2-1-3-16(30)12-14/h1-12,33-34H,(H,31,37)(H,32,38).
What are the key properties of 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide?
3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 547.35 g/mol, XLogP of 5.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 3019232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).