[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C19H17ClN2O5 — CID 30158820

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)c(Cl)c1
InChIInChI=1S/C19H17ClN2O5/c1-10-5-11(2)18(13(20)6-10)22-17(24)9-27-19(25)12-3-4-14-15(7-12)26-8-16(23)21-14/h3-7H,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyHDGZAZMJCRCONP-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.08
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 30158820) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID30158820
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)c(Cl)c1
InChIInChI=1S/C19H17ClN2O5/c1-10-5-11(2)18(13(20)6-10)22-17(24)9-27-19(25)12-3-4-14-15(7-12)26-8-16(23)21-14/h3-7H,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyHDGZAZMJCRCONP-UHFFFAOYSA-N
XLogP3.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 30158820) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is HDGZAZMJCRCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-10-5-11(2)18(13(20)6-10)22-17(24)9-27-19(25)12-3-4-14-15(7-12)26-8-16(23)21-14/h3-7H,8-9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 30158820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).