2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid

C33H26F2N2O6 — CID 122453921

IUPAC2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid
SMILESCc1nnc(/C=C/c2ccc(C(=O)O)c(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)c2)c2c1CCCC(O)CC2
InChIInChI=1S/C33H26F2N2O6/c1-16-19-4-2-3-18(38)7-9-20(19)27(37-36-16)10-6-17-5-8-21(33(41)42)22(11-17)32-23-12-25(34)28(39)14-30(23)43-31-15-29(40)26(35)13-24(31)32/h5-6,8,10-15,18,38-39H,2-4,7,9H2,1H3,(H,41,42)/b10-6+
InChIKeyQMDWQZXXZCYQDC-UXBLZVDNSA-N
MW584.58 g/mol
LogP6.15
Rot. Bonds4

About 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid (PubChem CID 122453921) has the molecular formula C33H26F2N2O6 and a molecular weight of 584.58 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid
PubChem CID122453921
Molecular FormulaC33H26F2N2O6
Molecular Weight584.58 g/mol
Exact Mass584.18
IUPAC Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid
SMILESCc1nnc(/C=C/c2ccc(C(=O)O)c(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)c2)c2c1CCCC(O)CC2
InChIInChI=1S/C33H26F2N2O6/c1-16-19-4-2-3-18(38)7-9-20(19)27(37-36-16)10-6-17-5-8-21(33(41)42)22(11-17)32-23-12-25(34)28(39)14-30(23)43-31-15-29(40)26(35)13-24(31)32/h5-6,8,10-15,18,38-39H,2-4,7,9H2,1H3,(H,41,42)/b10-6+
InChIKeyQMDWQZXXZCYQDC-UXBLZVDNSA-N
XLogP6.15
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid?
The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid (CID 122453921) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid is Cc1nnc(/C=C/c2ccc(C(=O)O)c(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)c2)c2c1CCCC(O)CC2.
What is the InChIKey of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid?
The InChIKey is QMDWQZXXZCYQDC-UXBLZVDNSA-N. The full InChI is InChI=1S/C33H26F2N2O6/c1-16-19-4-2-3-18(38)7-9-20(19)27(37-36-16)10-6-17-5-8-21(33(41)42)22(11-17)32-23-12-25(34)28(39)14-30(23)43-31-15-29(40)26(35)13-24(31)32/h5-6,8,10-15,18,38-39H,2-4,7,9H2,1H3,(H,41,42)/b10-6+.
What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid?
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid has a molecular weight of 584.58 g/mol, XLogP of 6.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid is sourced from PubChem (CID 122453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).