methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

C23H23NO6 — CID 4913767

IUPACmethyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3
InChIInChI=1S/C23H23NO6/c1-14-16-8-9-20-18(22(16)30-23(26)17(14)10-21(25)28-3)12-24(13-29-20)11-15-6-4-5-7-19(15)27-2/h4-9H,10-13H2,1-3H3
InChIKeyKNALOZKLMHVHPQ-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.18
Rot. Bonds5

About methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (PubChem CID 4913767) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
PubChem CID4913767
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3
InChIInChI=1S/C23H23NO6/c1-14-16-8-9-20-18(22(16)30-23(26)17(14)10-21(25)28-3)12-24(13-29-20)11-15-6-4-5-7-19(15)27-2/h4-9H,10-13H2,1-3H3
InChIKeyKNALOZKLMHVHPQ-UHFFFAOYSA-N
XLogP3.18
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate with MolForge

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Related Compounds

7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
6-Ethyl-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxychromen-2-one
CID 6215544
Mls002704088
CID 5360358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5391089
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
9-benzyl-4-(4-methoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
CID 1773320
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 2998870
3-Hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5381219
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
CID 5417112
4-[(4-Benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one
CID 6228345

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (CID 4913767) is methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3.
What is the InChIKey of methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The InChIKey is KNALOZKLMHVHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14-16-8-9-20-18(22(16)30-23(26)17(14)10-21(25)28-3)12-24(13-29-20)11-15-6-4-5-7-19(15)27-2/h4-9H,10-13H2,1-3H3.
What are the key properties of methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate has a molecular weight of 409.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is sourced from PubChem (CID 4913767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).