methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate

C24H26NO6+ — CID 7274530

IUPACmethyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+](Cc1cccc(OC)c1)C3
InChIInChI=1S/C24H25NO6/c1-14-19-9-17-12-25(11-16-6-5-7-18(8-16)28-3)13-30-22(17)15(2)23(19)31-24(27)20(14)10-21(26)29-4/h5-9H,10-13H2,1-4H3/p+1
InChIKeyOMPFEJXXXADPRA-UHFFFAOYSA-O
MW424.47 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate

methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate (PubChem CID 7274530) has the molecular formula C24H26NO6+ and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
PubChem CID7274530
Molecular FormulaC24H26NO6+
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Namemethyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+](Cc1cccc(OC)c1)C3
InChIInChI=1S/C24H25NO6/c1-14-19-9-17-12-25(11-16-6-5-7-18(8-16)28-3)13-30-22(17)15(2)23(19)31-24(27)20(14)10-21(26)29-4/h5-9H,10-13H2,1-4H3/p+1
InChIKeyOMPFEJXXXADPRA-UHFFFAOYSA-O
XLogP2.07
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[2-(4-methoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 4913899
7-ethyl-3-[2-(3-methoxyphenyl)ethyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4913908
12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2040775
6-chloro-9-[(4-methoxyphenyl)methyl]-3,4-dimethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2035386
methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 28934655
N-(2,4-dimethoxyphenyl)-2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4967889
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
CID 52995310
methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 45370215
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate?
The IUPAC name of methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate (CID 7274530) is methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate?
The canonical SMILES for methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate is COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+](Cc1cccc(OC)c1)C3.
What is the InChIKey of methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate?
The InChIKey is OMPFEJXXXADPRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25NO6/c1-14-19-9-17-12-25(11-16-6-5-7-18(8-16)28-3)13-30-22(17)15(2)23(19)31-24(27)20(14)10-21(26)29-4/h5-9H,10-13H2,1-4H3/p+1.
What are the key properties of methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate?
methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate has a molecular weight of 424.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate is sourced from PubChem (CID 7274530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).