3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C24H14Cl6O5 — CID 122674791

IUPAC3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)Cc1cc(Cl)c(C(=O)O)c(-c2c3cc(Cl)c(=O)c(Cl)c-3oc3c(Cl)c(O)c(Cl)cc23)c1Cl
InChIInChI=1S/C24H14Cl6O5/c1-7(2)3-8-4-11(25)15(24(33)34)16(17(8)28)14-9-5-12(26)20(31)18(29)22(9)35-23-10(14)6-13(27)21(32)19(23)30/h4-7,31H,3H2,1-2H3,(H,33,34)
InChIKeyFBOVDKDIRAWJDV-UHFFFAOYSA-N
MW595.09 g/mol
LogP9.09
Rot. Bonds4

About 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 122674791) has the molecular formula C24H14Cl6O5 and a molecular weight of 595.09 g/mol. Its IUPAC name is 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID122674791
Molecular FormulaC24H14Cl6O5
Molecular Weight595.09 g/mol
Exact Mass591.90
IUPAC Name3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)Cc1cc(Cl)c(C(=O)O)c(-c2c3cc(Cl)c(=O)c(Cl)c-3oc3c(Cl)c(O)c(Cl)cc23)c1Cl
InChIInChI=1S/C24H14Cl6O5/c1-7(2)3-8-4-11(25)15(24(33)34)16(17(8)28)14-9-5-12(26)20(31)18(29)22(9)35-23-10(14)6-13(27)21(32)19(23)30/h4-7,31H,3H2,1-2H3,(H,33,34)
InChIKeyFBOVDKDIRAWJDV-UHFFFAOYSA-N
XLogP9.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.09
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid
CID 89417728
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
CID 87244217
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 46898230
4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
CID 91094390
2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
CID 144555537
4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 56625646
2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 90846172
2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid
CID 135433367
2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 102331975
6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
CID 135298546
4,5-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 52945185

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 122674791) is 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)Cc1cc(Cl)c(C(=O)O)c(-c2c3cc(Cl)c(=O)c(Cl)c-3oc3c(Cl)c(O)c(Cl)cc23)c1Cl.
What is the InChIKey of 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is FBOVDKDIRAWJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl6O5/c1-7(2)3-8-4-11(25)15(24(33)34)16(17(8)28)14-9-5-12(26)20(31)18(29)22(9)35-23-10(14)6-13(27)21(32)19(23)30/h4-7,31H,3H2,1-2H3,(H,33,34).
What are the key properties of 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 595.09 g/mol, XLogP of 9.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 122674791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).