methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate

C19H14Br2ClNO6 — CID 6977641

IUPACmethyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(Br)cc1Cl
InChIInChI=1S/C19H14Br2ClNO6/c1-27-16(24)9-19(18(26)28-2)23(14-5-3-11(21)8-13(14)22)17(25)12-7-10(20)4-6-15(12)29-19/h3-8H,9H2,1-2H3/t19-/m1/s1
InChIKeyALBKAQNZPCQSQL-LJQANCHMSA-N
MW547.58 g/mol
LogP4.34
Rot. Bonds4

About methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate

methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate (PubChem CID 6977641) has the molecular formula C19H14Br2ClNO6 and a molecular weight of 547.58 g/mol. Its IUPAC name is methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate
PubChem CID6977641
Molecular FormulaC19H14Br2ClNO6
Molecular Weight547.58 g/mol
Exact Mass544.89
IUPAC Namemethyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(Br)cc1Cl
InChIInChI=1S/C19H14Br2ClNO6/c1-27-16(24)9-19(18(26)28-2)23(14-5-3-11(21)8-13(14)22)17(25)12-7-10(20)4-6-15(12)29-19/h3-8H,9H2,1-2H3/t19-/m1/s1
InChIKeyALBKAQNZPCQSQL-LJQANCHMSA-N
XLogP4.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate (CID 6977641) is methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate is COC(=O)C[C@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(Br)cc1Cl.
What is the InChIKey of methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate?
The InChIKey is ALBKAQNZPCQSQL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H14Br2ClNO6/c1-27-16(24)9-19(18(26)28-2)23(14-5-3-11(21)8-13(14)22)17(25)12-7-10(20)4-6-15(12)29-19/h3-8H,9H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate?
methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate is sourced from PubChem (CID 6977641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).