propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

C19H19NO4 — CID 23411234

IUPACpropyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C19H19NO4/c1-2-10-23-19(22)15-7-5-6-14(11-15)12-20-16-8-3-4-9-17(16)24-13-18(20)21/h3-9,11H,2,10,12-13H2,1H3
InChIKeyDZFCQKAZGVYGSL-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.18
Rot. Bonds5

About propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate

propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (PubChem CID 23411234) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
PubChem CID23411234
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namepropyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C19H19NO4/c1-2-10-23-19(22)15-7-5-6-14(11-15)12-20-16-8-3-4-9-17(16)24-13-18(20)21/h3-9,11H,2,10,12-13H2,1H3
InChIKeyDZFCQKAZGVYGSL-UHFFFAOYSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
CID 39086338
4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 7237068
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 4578427
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The IUPAC name of propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (CID 23411234) is propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.
What is the SMILES notation for propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The canonical SMILES for propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is CCCOC(=O)c1cccc(CN2C(=O)COc3ccccc32)c1.
What is the InChIKey of propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The InChIKey is DZFCQKAZGVYGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-10-23-19(22)15-7-5-6-14(11-15)12-20-16-8-3-4-9-17(16)24-13-18(20)21/h3-9,11H,2,10,12-13H2,1H3.
What are the key properties of propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 23411234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).