N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide

C22H15NO5 — CID 3276435

IUPACN-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15NO5/c1-11-10-17(24)28-12(2)18(11)22(27)23-16-9-5-8-15-19(16)21(26)14-7-4-3-6-13(14)20(15)25/h3-10H,1-2H3,(H,23,27)
InChIKeyJEVYVXIBBJTQQW-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.28
Rot. Bonds2

About N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide

N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide (PubChem CID 3276435) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
PubChem CID3276435
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15NO5/c1-11-10-17(24)28-12(2)18(11)22(27)23-16-9-5-8-15-19(16)21(26)14-7-4-3-6-13(14)20(15)25/h3-10H,1-2H3,(H,23,27)
InChIKeyJEVYVXIBBJTQQW-UHFFFAOYSA-N
XLogP3.28
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide (CID 3276435) is N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide is Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
The InChIKey is JEVYVXIBBJTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c1-11-10-17(24)28-12(2)18(11)22(27)23-16-9-5-8-15-19(16)21(26)14-7-4-3-6-13(14)20(15)25/h3-10H,1-2H3,(H,23,27).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide?
N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide has a molecular weight of 373.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 3276435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).