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

C27H25Cl2NO4 — CID 145138192

IUPAC4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
SMILESCCCC(CC)CNC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C27H25Cl2NO4/c1-3-5-15(4-2)14-30-27(33)17-8-6-16(7-9-17)26-18-10-20(28)22(31)12-24(18)34-25-13-23(32)21(29)11-19(25)26/h6-13,15,31H,3-5,14H2,1-2H3,(H,30,33)
InChIKeyJPWYURLVDYKKDK-UHFFFAOYSA-N
MW498.41 g/mol
LogP7.13
Rot. Bonds7

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

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide (PubChem CID 145138192) has the molecular formula C27H25Cl2NO4 and a molecular weight of 498.41 g/mol. Its IUPAC name is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide.

Molecular Properties

Compound Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
PubChem CID145138192
Molecular FormulaC27H25Cl2NO4
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
SMILESCCCC(CC)CNC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C27H25Cl2NO4/c1-3-5-15(4-2)14-30-27(33)17-8-6-16(7-9-17)26-18-10-20(28)22(31)12-24(18)34-25-13-23(32)21(29)11-19(25)26/h6-13,15,31H,3-5,14H2,1-2H3,(H,30,33)
InChIKeyJPWYURLVDYKKDK-UHFFFAOYSA-N
XLogP7.13
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 57.13
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-(2-ethylpentyl)benzamide?
The IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide (CID 145138192) is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide.
What is the SMILES notation for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide?
The canonical SMILES for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide is CCCC(CC)CNC(=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-(2-ethylpentyl)benzamide?
The InChIKey is JPWYURLVDYKKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO4/c1-3-5-15(4-2)14-30-27(33)17-8-6-16(7-9-17)26-18-10-20(28)22(31)12-24(18)34-25-13-23(32)21(29)11-19(25)26/h6-13,15,31H,3-5,14H2,1-2H3,(H,30,33).
What are the key properties of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide?
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide has a molecular weight of 498.41 g/mol, XLogP of 7.13, 7 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-(2-ethylpentyl)benzamide is sourced from PubChem (CID 145138192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).