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

C30H23Cl2NO4 — CID 122494201

IUPAC4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C30H23Cl2NO4/c31-23-14-21-27(16-25(23)34)37-28-17-26(35)24(32)15-22(28)29(21)19-9-11-20(12-10-19)30(36)33-13-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,14-17,34H,4-5,8,13H2,(H,33,36)
InChIKeyOVOXONXQHSSONP-UHFFFAOYSA-N
MW532.42 g/mol
LogP7.33
Rot. Bonds7

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

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide (PubChem CID 122494201) 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-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
PubChem CID122494201
Molecular FormulaC30H23Cl2NO4
Molecular Weight532.42 g/mol
Exact Mass531.10
IUPAC Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C30H23Cl2NO4/c31-23-14-21-27(16-25(23)34)37-28-17-26(35)24(32)15-22(28)29(21)19-9-11-20(12-10-19)30(36)33-13-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,14-17,34H,4-5,8,13H2,(H,33,36)
InChIKeyOVOXONXQHSSONP-UHFFFAOYSA-N
XLogP7.33
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-ethylphenyl)ethyl]benzamide
CID 122494170
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
CID 145138192
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
CID 122494149
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
CID 122494154
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
CID 3654105
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
CID 88904179
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768
4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid
CID 58460657

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide?
The IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide (CID 122494201) is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)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-phenylbutyl)benzamide?
The InChIKey is OVOXONXQHSSONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO4/c31-23-14-21-27(16-25(23)34)37-28-17-26(35)24(32)15-22(28)29(21)19-9-11-20(12-10-19)30(36)33-13-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,14-17,34H,4-5,8,13H2,(H,33,36).
What are the key properties of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide?
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide has a molecular weight of 532.42 g/mol, XLogP of 7.33, 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-(4-phenylbutyl)benzamide is sourced from PubChem (CID 122494201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).