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

C42H20Cl4O14 — CID 70693171

IUPAC2-(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
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1.O=C(O)c1cccc(C(=O)O)c1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/2C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)10-3-8(20(26)27)1-2-9(10)21(28)29;22-12-4-10-16(6-14(12)24)30-17-7-15(25)13(23)5-11(17)19(10)18-8(20(26)27)2-1-3-9(18)21(28)29/h2*1-7,24H,(H,26,27)(H,28,29)
InChIKeyYAWNDEBHIKUWCR-UHFFFAOYSA-N
MW890.42 g/mol
LogP9.95
Rot. Bonds6

About 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

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 (PubChem CID 70693171) has the molecular formula C42H20Cl4O14 and a molecular weight of 890.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID70693171
Molecular FormulaC42H20Cl4O14
Molecular Weight890.42 g/mol
Exact Mass887.96
IUPAC Name2-(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
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1.O=C(O)c1cccc(C(=O)O)c1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/2C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)10-3-8(20(26)27)1-2-9(10)21(28)29;22-12-4-10-16(6-14(12)24)30-17-7-15(25)13(23)5-11(17)19(10)18-8(20(26)27)2-1-3-9(18)21(28)29/h2*1-7,24H,(H,26,27)(H,28,29)
InChIKeyYAWNDEBHIKUWCR-UHFFFAOYSA-N
XLogP9.95
TPSA250.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.42
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
4-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 11635916
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494123
2-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-3-oxoxanthen-9-yl]benzoic acid
CID 88566914
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
CID 162419042
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
CID 122494149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1.O=C(O)c1cccc(C(=O)O)c1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is YAWNDEBHIKUWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)10-3-8(20(26)27)1-2-9(10)21(28)29;22-12-4-10-16(6-14(12)24)30-17-7-15(25)13(23)5-11(17)19(10)18-8(20(26)27)2-1-3-9(18)21(28)29/h2*1-7,24H,(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 890.42 g/mol, XLogP of 9.95, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70693171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).