methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate

C26H24ClNO5 — CID 67637861

IUPACmethyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCCC1Oc2ccccc2N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C26H24ClNO5/c1-31-25(29)16-19-8-2-4-11-22(19)32-14-13-24-26(30)28(17-18-7-6-9-20(27)15-18)21-10-3-5-12-23(21)33-24/h2-12,15,24H,13-14,16-17H2,1H3
InChIKeyCJXUEHDDWJDBCA-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.82
Rot. Bonds8

About methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate

methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate (PubChem CID 67637861) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
PubChem CID67637861
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Namemethyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCCC1Oc2ccccc2N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C26H24ClNO5/c1-31-25(29)16-19-8-2-4-11-22(19)32-14-13-24-26(30)28(17-18-7-6-9-20(27)15-18)21-10-3-5-12-23(21)33-24/h2-12,15,24H,13-14,16-17H2,1H3
InChIKeyCJXUEHDDWJDBCA-UHFFFAOYSA-N
XLogP4.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate (CID 67637861) is methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCCC1Oc2ccccc2N(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?
The InChIKey is CJXUEHDDWJDBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-31-25(29)16-19-8-2-4-11-22(19)32-14-13-24-26(30)28(17-18-7-6-9-20(27)15-18)21-10-3-5-12-23(21)33-24/h2-12,15,24H,13-14,16-17H2,1H3.
What are the key properties of methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?
methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate has a molecular weight of 465.93 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate is sourced from PubChem (CID 67637861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).