(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid

C24H23NO6S — CID 87200671

IUPAC(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccncc1)C2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H15NO3.C7H8O3S/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9-10H,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/b13-7-;
InChIKeyXBMUWKVHWREIHV-QCCGTXRUSA-N
MW453.52 g/mol
LogP4.16
Rot. Bonds4

About (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid

(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid (PubChem CID 87200671) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
PubChem CID87200671
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccncc1)C2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H15NO3.C7H8O3S/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9-10H,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/b13-7-;
InChIKeyXBMUWKVHWREIHV-QCCGTXRUSA-N
XLogP4.16
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid?
The IUPAC name of (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid (CID 87200671) is (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid?
The canonical SMILES for (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid is COc1cc2c(cc1OC)C(=O)/C(=C\c1ccncc1)C2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid?
The InChIKey is XBMUWKVHWREIHV-QCCGTXRUSA-N. The full InChI is InChI=1S/C17H15NO3.C7H8O3S/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9-10H,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/b13-7-;.
What are the key properties of (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid?
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid has a molecular weight of 453.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87200671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).