2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one

C29H19Cl3O4 — CID 157237113

IUPAC2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
SMILESO=C(CCCc1ccccc1Cl)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C29H19Cl3O4/c30-21-6-2-1-4-16(21)5-3-7-24(33)17-8-10-18(11-9-17)29-19-12-22(31)25(34)14-27(19)36-28-15-26(35)23(32)13-20(28)29/h1-2,4,6,8-15,34H,3,5,7H2
InChIKeyAUTNJWARIXJWRJ-UHFFFAOYSA-N
MW537.83 g/mol
LogP8.44
Rot. Bonds6

About 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one

2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one (PubChem CID 157237113) has the molecular formula C29H19Cl3O4 and a molecular weight of 537.83 g/mol. Its IUPAC name is 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
PubChem CID157237113
Molecular FormulaC29H19Cl3O4
Molecular Weight537.83 g/mol
Exact Mass536.03
IUPAC Name2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
SMILESO=C(CCCc1ccccc1Cl)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C29H19Cl3O4/c30-21-6-2-1-4-16(21)5-3-7-24(33)17-8-10-18(11-9-17)29-19-12-22(31)25(34)14-27(19)36-28-15-26(35)23(32)13-20(28)29/h1-2,4,6,8-15,34H,3,5,7H2
InChIKeyAUTNJWARIXJWRJ-UHFFFAOYSA-N
XLogP8.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
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,N-dipentylbenzamide
CID 122494149
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-(4-methylpentan-2-yl)benzamide
CID 122494154
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-ethylpentyl)benzamide
CID 145138192
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
11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102273976
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
CID 88904179

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one?
The IUPAC name of 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one (CID 157237113) is 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one.
What is the SMILES notation for 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one?
The canonical SMILES for 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one is O=C(CCCc1ccccc1Cl)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one?
The InChIKey is AUTNJWARIXJWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl3O4/c30-21-6-2-1-4-16(21)5-3-7-24(33)17-8-10-18(11-9-17)29-19-12-22(31)25(34)14-27(19)36-28-15-26(35)23(32)13-20(28)29/h1-2,4,6,8-15,34H,3,5,7H2.
What are the key properties of 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one?
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one has a molecular weight of 537.83 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one is sourced from PubChem (CID 157237113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).