2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one

C30H22Cl2O4 — CID 161451367

IUPAC2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
SMILESCCC(CC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1)c1ccccc1
InChIInChI=1S/C30H22Cl2O4/c1-2-17(18-6-4-3-5-7-18)12-25(33)19-8-10-20(11-9-19)30-21-13-23(31)26(34)15-28(21)36-29-16-27(35)24(32)14-22(29)30/h3-11,13-17,34H,2,12H2,1H3
InChIKeyXMPDIPZRADNCOR-UHFFFAOYSA-N
MW517.41 g/mol
LogP8.34
Rot. Bonds6

About 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one

2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one (PubChem CID 161451367) has the molecular formula C30H22Cl2O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one.

Molecular Properties

Compound Name2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
PubChem CID161451367
Molecular FormulaC30H22Cl2O4
Molecular Weight517.41 g/mol
Exact Mass516.09
IUPAC Name2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
SMILESCCC(CC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1)c1ccccc1
InChIInChI=1S/C30H22Cl2O4/c1-2-17(18-6-4-3-5-7-18)12-25(33)19-8-10-20(11-9-19)30-21-13-23(31)26(34)15-28(21)36-29-16-27(35)24(32)14-22(29)30/h3-11,13-17,34H,2,12H2,1H3
InChIKeyXMPDIPZRADNCOR-UHFFFAOYSA-N
XLogP8.34
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 58.34
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-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
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
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-(4-methylpentan-2-yl)benzamide
CID 122494154
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-phenylbutyl)benzamide
CID 122494201
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
CID 122494170
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494123
N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494191
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

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one?
The IUPAC name of 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one (CID 161451367) is 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one.
What is the SMILES notation for 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one?
The canonical SMILES for 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one is CCC(CC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1)c1ccccc1.
What is the InChIKey of 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one?
The InChIKey is XMPDIPZRADNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2O4/c1-2-17(18-6-4-3-5-7-18)12-25(33)19-8-10-20(11-9-19)30-21-13-23(31)26(34)15-28(21)36-29-16-27(35)24(32)14-22(29)30/h3-11,13-17,34H,2,12H2,1H3.
What are the key properties of 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one?
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one has a molecular weight of 517.41 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one is sourced from PubChem (CID 161451367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).