3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one

C22H19NO6 — CID 123501962

IUPAC3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one
SMILESCOc1cc2c(c(N=O)c1C(=O)C=Cc1ccc3c(c1)OCO3)C=CC(C)(C)O2
InChIInChI=1S/C22H19NO6/c1-22(2)9-8-14-17(29-22)11-19(26-3)20(21(14)23-25)15(24)6-4-13-5-7-16-18(10-13)28-12-27-16/h4-11H,12H2,1-3H3
InChIKeyPPVTVXXCEORJGF-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.90
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one (PubChem CID 123501962) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one
PubChem CID123501962
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one
SMILESCOc1cc2c(c(N=O)c1C(=O)C=Cc1ccc3c(c1)OCO3)C=CC(C)(C)O2
InChIInChI=1S/C22H19NO6/c1-22(2)9-8-14-17(29-22)11-19(26-3)20(21(14)23-25)15(24)6-4-13-5-7-16-18(10-13)28-12-27-16/h4-11H,12H2,1-3H3
InChIKeyPPVTVXXCEORJGF-UHFFFAOYSA-N
XLogP4.90
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 102511796
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one (CID 123501962) is 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one is COc1cc2c(c(N=O)c1C(=O)C=Cc1ccc3c(c1)OCO3)C=CC(C)(C)O2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one?
The InChIKey is PPVTVXXCEORJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-22(2)9-8-14-17(29-22)11-19(26-3)20(21(14)23-25)15(24)6-4-13-5-7-16-18(10-13)28-12-27-16/h4-11H,12H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one has a molecular weight of 393.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 123501962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).