(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate

C18H13ClN2O4 — CID 31601831

IUPAC(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESN#Cc1ccc(COC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H13ClN2O4/c19-14-5-6-16-15(7-14)21(17(22)11-24-16)9-18(23)25-10-13-3-1-12(8-20)2-4-13/h1-7H,9-11H2
InChIKeyOLQSFAZNFOUAOL-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.68
Rot. Bonds4

About (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate

(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 31601831) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID31601831
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESN#Cc1ccc(COC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H13ClN2O4/c19-14-5-6-16-15(7-14)21(17(22)11-24-16)9-18(23)25-10-13-3-1-12(8-20)2-4-13/h1-7H,9-11H2
InChIKeyOLQSFAZNFOUAOL-UHFFFAOYSA-N
XLogP2.68
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
N-[(4-bromophenyl)methyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 34755144
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55543753
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 31601831) is (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate is N#Cc1ccc(COC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is OLQSFAZNFOUAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-14-5-6-16-15(7-14)21(17(22)11-24-16)9-18(23)25-10-13-3-1-12(8-20)2-4-13/h1-7H,9-11H2.
What are the key properties of (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 356.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 31601831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).