5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid

C17H23NO4 — CID 82533667

IUPAC5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
SMILESCCC1CN(C(C)=O)c2cc(CCCCC(=O)O)ccc2O1
InChIInChI=1S/C17H23NO4/c1-3-14-11-18(12(2)19)15-10-13(8-9-16(15)22-14)6-4-5-7-17(20)21/h8-10,14H,3-7,11H2,1-2H3,(H,20,21)
InChIKeyOLZPOEFAUBHBOA-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.01
Rot. Bonds6

About 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid

5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid (PubChem CID 82533667) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
PubChem CID82533667
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
SMILESCCC1CN(C(C)=O)c2cc(CCCCC(=O)O)ccc2O1
InChIInChI=1S/C17H23NO4/c1-3-14-11-18(12(2)19)15-10-13(8-9-16(15)22-14)6-4-5-7-17(20)21/h8-10,14H,3-7,11H2,1-2H3,(H,20,21)
InChIKeyOLZPOEFAUBHBOA-UHFFFAOYSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817
1-[2-ethyl-6-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340588
4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 82339186
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
2-ethyl-6-methyl-N-propyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521561
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
CID 118649631
7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
CID 118649626
10-naphthalen-2-yldecanoic acid
CID 21478009

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid?
The IUPAC name of 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid (CID 82533667) is 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid.
What is the SMILES notation for 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid?
The canonical SMILES for 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid is CCC1CN(C(C)=O)c2cc(CCCCC(=O)O)ccc2O1.
What is the InChIKey of 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid?
The InChIKey is OLZPOEFAUBHBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-14-11-18(12(2)19)15-10-13(8-9-16(15)22-14)6-4-5-7-17(20)21/h8-10,14H,3-7,11H2,1-2H3,(H,20,21).
What are the key properties of 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid?
5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid is sourced from PubChem (CID 82533667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).