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

C21H18ClNO5 — CID 3814913

IUPACmethyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
SMILESCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccccc1C(=O)OC)C3
InChIInChI=1S/C21H18ClNO5/c1-3-12-8-18(24)28-19-14(12)9-16(22)20-15(19)10-23(11-27-20)17-7-5-4-6-13(17)21(25)26-2/h4-9H,3,10-11H2,1-2H3
InChIKeyPGTRSLGBKFVZRU-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.15
Rot. Bonds3

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

methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate (PubChem CID 3814913) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
PubChem CID3814913
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
SMILESCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccccc1C(=O)OC)C3
InChIInChI=1S/C21H18ClNO5/c1-3-12-8-18(24)28-19-14(12)9-16(22)20-15(19)10-23(11-27-20)17-7-5-4-6-13(17)21(25)26-2/h4-9H,3,10-11H2,1-2H3
InChIKeyPGTRSLGBKFVZRU-UHFFFAOYSA-N
XLogP4.15
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate with MolForge

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Related Compounds

6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3742678
butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
CID 3823480
6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3848388
4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3775655
9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3727217
6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2020575
6-chloro-4-ethyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3787879
4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 23605961
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785
6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3785507

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The IUPAC name of methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate (CID 3814913) is methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate.
What is the SMILES notation for methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The canonical SMILES for methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate is CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccccc1C(=O)OC)C3.
What is the InChIKey of methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The InChIKey is PGTRSLGBKFVZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-3-12-8-18(24)28-19-14(12)9-16(22)20-15(19)10-23(11-27-20)17-7-5-4-6-13(17)21(25)26-2/h4-9H,3,10-11H2,1-2H3.
What are the key properties of methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate has a molecular weight of 399.83 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate is sourced from PubChem (CID 3814913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).