4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide

C20H16Cl2N2O4 — CID 53374097

IUPAC4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide
SMILESO=C(CCl)Nc1ccc2c(c1NC(=O)CCCCl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H16Cl2N2O4/c21-9-3-6-15(25)24-18-14(23-16(26)10-22)8-7-13-17(18)20(28)12-5-2-1-4-11(12)19(13)27/h1-2,4-5,7-8H,3,6,9-10H2,(H,23,26)(H,24,25)
InChIKeyOJPHGWRVXOKUKB-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.60
Rot. Bonds6

About 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide

4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide (PubChem CID 53374097) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide
PubChem CID53374097
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide
SMILESO=C(CCl)Nc1ccc2c(c1NC(=O)CCCCl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H16Cl2N2O4/c21-9-3-6-15(25)24-18-14(23-16(26)10-22)8-7-13-17(18)20(28)12-5-2-1-4-11(12)19(13)27/h1-2,4-5,7-8H,3,6,9-10H2,(H,23,26)(H,24,25)
InChIKeyOJPHGWRVXOKUKB-UHFFFAOYSA-N
XLogP3.60
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.60
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
CID 53374197
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
2-chloro-N-(9,10-dioxo-4-phenoxyanthracen-1-yl)acetamide
CID 13110151
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
2-methyl-N-(2-methyl-9,10-dioxoanthracen-1-yl)propanamide
CID 2752532
5-chloro-N-(2-propan-2-ylphenyl)pentanamide
CID 28727835
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 56618724
5-chloro-N-[2-(methanesulfonamido)phenyl]pentanamide
CID 43700341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide?
The IUPAC name of 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide (CID 53374097) is 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide?
The canonical SMILES for 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide is O=C(CCl)Nc1ccc2c(c1NC(=O)CCCCl)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide?
The InChIKey is OJPHGWRVXOKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c21-9-3-6-15(25)24-18-14(23-16(26)10-22)8-7-13-17(18)20(28)12-5-2-1-4-11(12)19(13)27/h1-2,4-5,7-8H,3,6,9-10H2,(H,23,26)(H,24,25).
What are the key properties of 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide?
4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide has a molecular weight of 419.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide is sourced from PubChem (CID 53374097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).