4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide

C30H23Cl2NO4 — CID 122494170

IUPAC4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc(CCNC(=O)c2ccc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)cc2)cc1
InChIInChI=1S/C30H23Cl2NO4/c1-2-17-3-5-18(6-4-17)11-12-33-30(36)20-9-7-19(8-10-20)29-21-13-23(31)25(34)15-27(21)37-28-16-26(35)24(32)14-22(28)29/h3-10,13-16,34H,2,11-12H2,1H3,(H,33,36)
InChIKeyMCNTYWLXASOAIY-UHFFFAOYSA-N
MW532.42 g/mol
LogP7.11
Rot. Bonds6

About 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide (PubChem CID 122494170) has the molecular formula C30H23Cl2NO4 and a molecular weight of 532.42 g/mol. Its IUPAC name is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
PubChem CID122494170
Molecular FormulaC30H23Cl2NO4
Molecular Weight532.42 g/mol
Exact Mass531.10
IUPAC Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc(CCNC(=O)c2ccc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)cc2)cc1
InChIInChI=1S/C30H23Cl2NO4/c1-2-17-3-5-18(6-4-17)11-12-33-30(36)20-9-7-19(8-10-20)29-21-13-23(31)25(34)15-27(21)37-28-16-26(35)24(32)14-22(28)29/h3-10,13-16,34H,2,11-12H2,1H3,(H,33,36)
InChIKeyMCNTYWLXASOAIY-UHFFFAOYSA-N
XLogP7.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 57.11
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

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
CID 145138192
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,N-dipentylbenzamide
CID 122494149
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494123
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113
9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
CID 134197684
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
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
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide?
The IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide (CID 122494170) is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide is CCc1ccc(CCNC(=O)c2ccc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)cc2)cc1.
What is the InChIKey of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide?
The InChIKey is MCNTYWLXASOAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO4/c1-2-17-3-5-18(6-4-17)11-12-33-30(36)20-9-7-19(8-10-20)29-21-13-23(31)25(34)15-27(21)37-28-16-26(35)24(32)14-22(28)29/h3-10,13-16,34H,2,11-12H2,1H3,(H,33,36).
What are the key properties of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide?
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide has a molecular weight of 532.42 g/mol, XLogP of 7.11, 6 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-(4-ethylphenyl)ethyl]benzamide is sourced from PubChem (CID 122494170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).