(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C18H15Cl2NO4 — CID 16572529

IUPAC(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)Oc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H15Cl2NO4/c1-11-18(23)21(14-4-2-3-5-16(14)24-11)9-8-17(22)25-15-7-6-12(19)10-13(15)20/h2-7,10-11H,8-9H2,1H3
InChIKeyFLOMVYWDEWOXFI-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.10
Rot. Bonds4

About (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 16572529) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID16572529
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)Oc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H15Cl2NO4/c1-11-18(23)21(14-4-2-3-5-16(14)24-11)9-8-17(22)25-15-7-6-12(19)10-13(15)20/h2-7,10-11H,8-9H2,1H3
InChIKeyFLOMVYWDEWOXFI-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 16572529) is (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)Oc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is FLOMVYWDEWOXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-11-18(23)21(14-4-2-3-5-16(14)24-11)9-8-17(22)25-15-7-6-12(19)10-13(15)20/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 380.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 16572529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).