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

C35H25ClO7 — CID 88566914

IUPAC2-[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
SMILESCC12OOC(c3cc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc4cc3O)(C3C=CC=CC31)C1C=CC=CC12
InChIInChI=1S/C35H25ClO7/c1-34-22-10-4-6-12-24(22)35(43-42-34,25-13-7-5-11-23(25)34)26-14-20-30(16-28(26)37)41-31-17-29(38)27(36)15-21(31)32(20)18-8-2-3-9-19(18)33(39)40/h2-17,22-25,37H,1H3,(H,39,40)
InChIKeyMDYYGJFWFNKEME-UHFFFAOYSA-N
MW593.03 g/mol
LogP7.27
Rot. Bonds3

About 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

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 (PubChem CID 88566914) has the molecular formula C35H25ClO7 and a molecular weight of 593.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID88566914
Molecular FormulaC35H25ClO7
Molecular Weight593.03 g/mol
Exact Mass592.13
IUPAC Name2-[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
SMILESCC12OOC(c3cc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc4cc3O)(C3C=CC=CC31)C1C=CC=CC12
InChIInChI=1S/C35H25ClO7/c1-34-22-10-4-6-12-24(22)35(43-42-34,25-13-7-5-11-23(25)34)26-14-20-30(16-28(26)37)41-31-17-29(38)27(36)15-21(31)32(20)18-8-2-3-9-19(18)33(39)40/h2-17,22-25,37H,1H3,(H,39,40)
InChIKeyMDYYGJFWFNKEME-UHFFFAOYSA-N
XLogP7.27
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12OOC(c3cc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc4cc3O)(C3C=CC=CC31)C1C=CC=CC12.
What is the InChIKey of 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?
The InChIKey is MDYYGJFWFNKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClO7/c1-34-22-10-4-6-12-24(22)35(43-42-34,25-13-7-5-11-23(25)34)26-14-20-30(16-28(26)37)41-31-17-29(38)27(36)15-21(31)32(20)18-8-2-3-9-19(18)33(39)40/h2-17,22-25,37H,1H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 593.03 g/mol, XLogP of 7.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88566914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).