2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid

C23H16Cl2O7 — CID 144555537

IUPAC2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
SMILESCOc1cc2c(-c3cc(C)ccc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIInChI=1S/C23H16Cl2O7/c1-9-4-5-10(23(28)29)11(6-9)16-12-7-14(30-2)19(26)17(24)21(12)32-22-13(16)8-15(31-3)20(27)18(22)25/h4-8,26H,1-3H3,(H,28,29)
InChIKeySILVJRUWQGGKLA-UHFFFAOYSA-N
MW475.28 g/mol
LogP5.60
Rot. Bonds4

About 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid

2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid (PubChem CID 144555537) has the molecular formula C23H16Cl2O7 and a molecular weight of 475.28 g/mol. Its IUPAC name is 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
PubChem CID144555537
Molecular FormulaC23H16Cl2O7
Molecular Weight475.28 g/mol
Exact Mass474.03
IUPAC Name2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
SMILESCOc1cc2c(-c3cc(C)ccc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIInChI=1S/C23H16Cl2O7/c1-9-4-5-10(23(28)29)11(6-9)16-12-7-14(30-2)19(26)17(24)21(12)32-22-13(16)8-15(31-3)20(27)18(22)25/h4-8,26H,1-3H3,(H,28,29)
InChIKeySILVJRUWQGGKLA-UHFFFAOYSA-N
XLogP5.60
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.28
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
CID 91094390
5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
CID 138968218
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
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid
CID 89417728
2-(2,3-dimethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 13288116
2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
CID 20549122
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid
CID 20549123
5-amino-3-chloro-2-(2-methoxy-5-methylanilino)benzoic acid
CID 107192996
3-hydroxy-2-(2-methoxy-5-methylphenyl)chromen-4-one
CID 71733634

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid?
The IUPAC name of 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid (CID 144555537) is 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid?
The canonical SMILES for 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid is COc1cc2c(-c3cc(C)ccc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O.
What is the InChIKey of 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid?
The InChIKey is SILVJRUWQGGKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2O7/c1-9-4-5-10(23(28)29)11(6-9)16-12-7-14(30-2)19(26)17(24)21(12)32-22-13(16)8-15(31-3)20(27)18(22)25/h4-8,26H,1-3H3,(H,28,29).
What are the key properties of 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid?
2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid has a molecular weight of 475.28 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid is sourced from PubChem (CID 144555537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).