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

C25H19Cl2NO4 — CID 122494123

IUPACN-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
SMILESO=C(NC1CCCC1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C25H19Cl2NO4/c26-18-9-16-22(11-20(18)29)32-23-12-21(30)19(27)10-17(23)24(16)13-5-7-14(8-6-13)25(31)28-15-3-1-2-4-15/h5-12,15,29H,1-4H2,(H,28,31)
InChIKeyUQFIVIWAFMSADQ-UHFFFAOYSA-N
MW468.34 g/mol
LogP6.25
Rot. Bonds3

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

N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide (PubChem CID 122494123) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
PubChem CID122494123
Molecular FormulaC25H19Cl2NO4
Molecular Weight468.34 g/mol
Exact Mass467.07
IUPAC NameN-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
SMILESO=C(NC1CCCC1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C25H19Cl2NO4/c26-18-9-16-22(11-20(18)29)32-23-12-21(30)19(27)10-17(23)24(16)13-5-7-14(8-6-13)25(31)28-15-3-1-2-4-15/h5-12,15,29H,1-4H2,(H,28,31)
InChIKeyUQFIVIWAFMSADQ-UHFFFAOYSA-N
XLogP6.25
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 56.25
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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Related Compounds

N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494191
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
CID 122494170
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
CID 122494149
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
CID 134197684
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
CID 162419042
3-bromo-4-chloro-N-cycloheptylbenzamide
CID 107999241
11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102273976
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
The IUPAC name of N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide (CID 122494123) is N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide.
What is the SMILES notation for N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
The canonical SMILES for N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide is O=C(NC1CCCC1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
The InChIKey is UQFIVIWAFMSADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c26-18-9-16-22(11-20(18)29)32-23-12-21(30)19(27)10-17(23)24(16)13-5-7-14(8-6-13)25(31)28-15-3-1-2-4-15/h5-12,15,29H,1-4H2,(H,28,31).
What are the key properties of N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide has a molecular weight of 468.34 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide is sourced from PubChem (CID 122494123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).