[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H18Cl2N2O5 — CID 46649302

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C20H18Cl2N2O5/c1-12-20(27)24(15-7-2-3-8-16(15)29-12)10-9-18(26)28-11-17(25)23-19-13(21)5-4-6-14(19)22/h2-8,12H,9-11H2,1H3,(H,23,25)
InChIKeySUUXXQDHFSKTPV-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.68
Rot. Bonds6

About [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46649302) has the molecular formula C20H18Cl2N2O5 and a molecular weight of 437.28 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46649302
Molecular FormulaC20H18Cl2N2O5
Molecular Weight437.28 g/mol
Exact Mass436.06
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C20H18Cl2N2O5/c1-12-20(27)24(15-7-2-3-8-16(15)29-12)10-9-18(26)28-11-17(25)23-19-13(21)5-4-6-14(19)22/h2-8,12H,9-11H2,1H3,(H,23,25)
InChIKeySUUXXQDHFSKTPV-UHFFFAOYSA-N
XLogP3.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46649302) is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)C1=O.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is SUUXXQDHFSKTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O5/c1-12-20(27)24(15-7-2-3-8-16(15)29-12)10-9-18(26)28-11-17(25)23-19-13(21)5-4-6-14(19)22/h2-8,12H,9-11H2,1H3,(H,23,25).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 437.28 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46649302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).