methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

C23H22ClNO6 — CID 28934655

IUPACmethyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(Cc1ccc(OC)cc1)CO3
InChIInChI=1S/C23H22ClNO6/c1-13-16-8-19(24)22-18(21(16)31-23(27)17(13)9-20(26)29-3)11-25(12-30-22)10-14-4-6-15(28-2)7-5-14/h4-8H,9-12H2,1-3H3
InChIKeyHPUFVUHGOMKNFV-UHFFFAOYSA-N
MW443.88 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (PubChem CID 28934655) has the molecular formula C23H22ClNO6 and a molecular weight of 443.88 g/mol. Its IUPAC name is methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
PubChem CID28934655
Molecular FormulaC23H22ClNO6
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Namemethyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(Cc1ccc(OC)cc1)CO3
InChIInChI=1S/C23H22ClNO6/c1-13-16-8-19(24)22-18(21(16)31-23(27)17(13)9-20(26)29-3)11-25(12-30-22)10-14-4-6-15(28-2)7-5-14/h4-8H,9-12H2,1-3H3
InChIKeyHPUFVUHGOMKNFV-UHFFFAOYSA-N
XLogP3.83
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The IUPAC name of 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) is methyl 2-[6-chloro-9-[(4-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-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(Cc1ccc(OC)cc1)CO3.
What is the InChIKey of methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The InChIKey is HPUFVUHGOMKNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6/c1-13-16-8-19(24)22-18(21(16)31-23(27)17(13)9-20(26)29-3)11-25(12-30-22)10-14-4-6-15(28-2)7-5-14/h4-8H,9-12H2,1-3H3.
What are the key properties of methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate has a molecular weight of 443.88 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is sourced from PubChem (CID 28934655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).