ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate

C25H26ClNO5 — CID 23605978

IUPACethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1cccc(Cl)c1)C3
InChIInChI=1S/C25H26ClNO5/c1-4-30-22(28)9-8-20-15(2)21-11-18-13-27(12-17-6-5-7-19(26)10-17)14-31-23(18)16(3)24(21)32-25(20)29/h5-7,10-11H,4,8-9,12-14H2,1-3H3
InChIKeyQZYGEVOZTCAVKJ-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.91
Rot. Bonds6

About ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate

ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate (PubChem CID 23605978) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate
PubChem CID23605978
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Nameethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1cccc(Cl)c1)C3
InChIInChI=1S/C25H26ClNO5/c1-4-30-22(28)9-8-20-15(2)21-11-18-13-27(12-17-6-5-7-19(26)10-17)14-31-23(18)16(3)24(21)32-25(20)29/h5-7,10-11H,4,8-9,12-14H2,1-3H3
InChIKeyQZYGEVOZTCAVKJ-UHFFFAOYSA-N
XLogP4.91
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate (CID 23605978) is ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate is CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1cccc(Cl)c1)C3.
What is the InChIKey of ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate?
The InChIKey is QZYGEVOZTCAVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-4-30-22(28)9-8-20-15(2)21-11-18-13-27(12-17-6-5-7-19(26)10-17)14-31-23(18)16(3)24(21)32-25(20)29/h5-7,10-11H,4,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate?
ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate has a molecular weight of 455.94 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(3-chlorophenyl)methyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]propanoate is sourced from PubChem (CID 23605978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).