N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide

C19H19NO5 — CID 44518620

IUPACN-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1C(=O)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C19H19NO5/c1-10(2)7-15(21)20-18-17(23)12-8-11-5-6-16(22)24-13(11)9-14(12)25-19(18,3)4/h5-9,18H,1-4H3,(H,20,21)
InChIKeyBDEVFIODMXUAJC-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.60
Rot. Bonds2

About N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide

N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide (PubChem CID 44518620) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide
PubChem CID44518620
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC NameN-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1C(=O)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C19H19NO5/c1-10(2)7-15(21)20-18-17(23)12-8-11-5-6-16(22)24-13(11)9-14(12)25-19(18,3)4/h5-9,18H,1-4H3,(H,20,21)
InChIKeyBDEVFIODMXUAJC-UHFFFAOYSA-N
XLogP2.60
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 78385435
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate
CID 162987193
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) N-cyclopentylcarbamate
CID 175795319
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate
CID 139472566
(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 45137417
[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162938486
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
CID 142698592
[(9R,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
CID 1119130
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-(2-methoxyphenyl)prop-2-enoate
CID 142692170

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide?
The IUPAC name of N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide (CID 44518620) is N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide?
The canonical SMILES for N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide is CC(C)=CC(=O)NC1C(=O)c2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide?
The InChIKey is BDEVFIODMXUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-10(2)7-15(21)20-18-17(23)12-8-11-5-6-16(22)24-13(11)9-14(12)25-19(18,3)4/h5-9,18H,1-4H3,(H,20,21).
What are the key properties of N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide?
N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide has a molecular weight of 341.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 44518620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).