4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane

C23H20Cl2O5 — CID 91094390

IUPAC4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
SMILESCC.COc1cc2c(-c3ccccc3)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIInChI=1S/C21H14Cl2O5.C2H6/c1-26-13-8-11-15(10-6-4-3-5-7-10)12-9-14(27-2)19(25)17(23)21(12)28-20(11)16(22)18(13)24;1-2/h3-9,24H,1-2H3;1-2H3
InChIKeyUWPBMPRCXTUOIA-UHFFFAOYSA-N
MW447.31 g/mol
LogP6.62
Rot. Bonds3

About 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane

4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane (PubChem CID 91094390) has the molecular formula C23H20Cl2O5 and a molecular weight of 447.31 g/mol. Its IUPAC name is 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane.

Molecular Properties

Compound Name4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
PubChem CID91094390
Molecular FormulaC23H20Cl2O5
Molecular Weight447.31 g/mol
Exact Mass446.07
IUPAC Name4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
SMILESCC.COc1cc2c(-c3ccccc3)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIInChI=1S/C21H14Cl2O5.C2H6/c1-26-13-8-11-15(10-6-4-3-5-7-10)12-9-14(27-2)19(25)17(23)21(12)28-20(11)16(22)18(13)24;1-2/h3-9,24H,1-2H3;1-2H3
InChIKeyUWPBMPRCXTUOIA-UHFFFAOYSA-N
XLogP6.62
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
CID 144555537
5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
CID 138968218
3-hydroxy-6,7,10-trimethoxy-2-phenylbenzo[h]chromen-4-one
CID 118735528
3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid
CID 171935616
8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 156580914
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
3,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenylchromen-4-one
CID 140843244
sodium 2,4,5,7-tetraiodo-6-oxo-9-phenylxanthen-3-olate
CID 166508188
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
6,7,8-trimethoxy-1,3-diphenylnaphthalen-2-ol
CID 102302660

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane?
The IUPAC name of 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane (CID 91094390) is 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane.
What is the SMILES notation for 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane?
The canonical SMILES for 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane is CC.COc1cc2c(-c3ccccc3)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O.
What is the InChIKey of 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane?
The InChIKey is UWPBMPRCXTUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O5.C2H6/c1-26-13-8-11-15(10-6-4-3-5-7-10)12-9-14(27-2)19(25)17(23)21(12)28-20(11)16(22)18(13)24;1-2/h3-9,24H,1-2H3;1-2H3.
What are the key properties of 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane?
4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane has a molecular weight of 447.31 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane is sourced from PubChem (CID 91094390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).