4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide

C26H23Cl2NO4 — CID 122494154

IUPAC4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
SMILESCC(C)CC(C)NC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-13(2)8-14(3)29-26(32)16-6-4-15(5-7-16)25-17-9-19(27)21(30)11-23(17)33-24-12-22(31)20(28)10-18(24)25/h4-7,9-14,30H,8H2,1-3H3,(H,29,32)
InChIKeySFVQRNSGTZNJHU-UHFFFAOYSA-N
MW484.38 g/mol
LogP6.74
Rot. Bonds5

About 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide (PubChem CID 122494154) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide.

Molecular Properties

Compound Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
PubChem CID122494154
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
SMILESCC(C)CC(C)NC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-13(2)8-14(3)29-26(32)16-6-4-15(5-7-16)25-17-9-19(27)21(30)11-23(17)33-24-12-22(31)20(28)10-18(24)25/h4-7,9-14,30H,8H2,1-3H3,(H,29,32)
InChIKeySFVQRNSGTZNJHU-UHFFFAOYSA-N
XLogP6.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide?
The IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide (CID 122494154) is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide.
What is the SMILES notation for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide?
The canonical SMILES for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide is CC(C)CC(C)NC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide?
The InChIKey is SFVQRNSGTZNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-13(2)8-14(3)29-26(32)16-6-4-15(5-7-16)25-17-9-19(27)21(30)11-23(17)33-24-12-22(31)20(28)10-18(24)25/h4-7,9-14,30H,8H2,1-3H3,(H,29,32).
What are the key properties of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide?
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide has a molecular weight of 484.38 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide is sourced from PubChem (CID 122494154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).