6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one

C19H17NO5 — CID 2515869

IUPAC6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one
SMILESCCC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H17NO5/c1-2-16(21)12-3-6-14(7-4-12)24-10-17(22)13-5-8-18-15(9-13)20-19(23)11-25-18/h3-9H,2,10-11H2,1H3,(H,20,23)
InChIKeyJXHSHXVHRMBPPB-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.87
Rot. Bonds6

About 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one

6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2515869) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2515869
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one
SMILESCCC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H17NO5/c1-2-16(21)12-3-6-14(7-4-12)24-10-17(22)13-5-8-18-15(9-13)20-19(23)11-25-18/h3-9H,2,10-11H2,1H3,(H,20,23)
InChIKeyJXHSHXVHRMBPPB-UHFFFAOYSA-N
XLogP2.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-9977
CID 118599727
3-Amino-4-methoxybenzanilide
CID 8426
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2764458
Benzenepropanamide, 3-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl)amino)-N-(2-methoxyphenyl)-beta-oxo-
CID 119780
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
3-[(5-Acetyl-2-Ethoxyphenyl)carbamoyl]benzoic Acid
CID 91808023
N-[3-acetamido-5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 132275014
N-(2-methyl-4-{[(4-methylphenoxy)acetyl]amino}phenyl)benzamide
CID 1221794
N-(3-acetylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788379
4-Benzoyl-2-phenyl-4H-benzo[1,4]oxazin-3-one
CID 3254714
4-[(4-methylphenyl)carbonyl]-2-phenyl-2H-1,4-benzoxazin-3(4H)-one
CID 5157550
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one (CID 2515869) is 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one is CCC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JXHSHXVHRMBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-16(21)12-3-6-14(7-4-12)24-10-17(22)13-5-8-18-15(9-13)20-19(23)11-25-18/h3-9H,2,10-11H2,1H3,(H,20,23).
What are the key properties of 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 339.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-propanoylphenoxy)acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).