9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

C20H13ClO7 — CID 21215129

IUPAC9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCOc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(Cl)c1O
InChIInChI=1S/C20H13ClO7/c1-27-18-3-8(2-11(21)20(18)26)19-9-4-12(22)14(24)6-16(9)28-17-7-15(25)13(23)5-10(17)19/h2-7,22-24,26H,1H3
InChIKeyBNMHGCIENRGTOK-UHFFFAOYSA-N
MW400.77 g/mol
LogP4.05
Rot. Bonds2

About 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (PubChem CID 21215129) has the molecular formula C20H13ClO7 and a molecular weight of 400.77 g/mol. Its IUPAC name is 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
PubChem CID21215129
Molecular FormulaC20H13ClO7
Molecular Weight400.77 g/mol
Exact Mass400.03
IUPAC Name9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCOc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(Cl)c1O
InChIInChI=1S/C20H13ClO7/c1-27-18-3-8(2-11(21)20(18)26)19-9-4-12(22)14(24)6-16(9)28-17-7-15(25)13(23)5-10(17)19/h2-7,22-24,26H,1H3
InChIKeyBNMHGCIENRGTOK-UHFFFAOYSA-N
XLogP4.05
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
CID 2931720
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
CID 20549096
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
CID 88904179
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 71436763
9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
CID 134197684

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The IUPAC name of 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (CID 21215129) is 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.
What is the SMILES notation for 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The canonical SMILES for 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is COc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(Cl)c1O.
What is the InChIKey of 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The InChIKey is BNMHGCIENRGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO7/c1-27-18-3-8(2-11(21)20(18)26)19-9-4-12(22)14(24)6-16(9)28-17-7-15(25)13(23)5-10(17)19/h2-7,22-24,26H,1H3.
What are the key properties of 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one has a molecular weight of 400.77 g/mol, XLogP of 4.05, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is sourced from PubChem (CID 21215129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).