3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid

C14H16ClNO4 — CID 82351978

IUPAC3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
SMILESCCN1C(=O)COc2ccc(CC(Cl)CC(=O)O)cc21
InChIInChI=1S/C14H16ClNO4/c1-2-16-11-6-9(5-10(15)7-14(18)19)3-4-12(11)20-8-13(16)17/h3-4,6,10H,2,5,7-8H2,1H3,(H,18,19)
InChIKeyUCAHJXOPQDMKLG-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.06
Rot. Bonds5

About 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid

3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid (PubChem CID 82351978) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
PubChem CID82351978
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
SMILESCCN1C(=O)COc2ccc(CC(Cl)CC(=O)O)cc21
InChIInChI=1S/C14H16ClNO4/c1-2-16-11-6-9(5-10(15)7-14(18)19)3-4-12(11)20-8-13(16)17/h3-4,6,10H,2,5,7-8H2,1H3,(H,18,19)
InChIKeyUCAHJXOPQDMKLG-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 82255594
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
CID 82262109
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508326
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid?
The IUPAC name of 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid (CID 82351978) is 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid.
What is the SMILES notation for 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid?
The canonical SMILES for 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid is CCN1C(=O)COc2ccc(CC(Cl)CC(=O)O)cc21.
What is the InChIKey of 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid?
The InChIKey is UCAHJXOPQDMKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-2-16-11-6-9(5-10(15)7-14(18)19)3-4-12(11)20-8-13(16)17/h3-4,6,10H,2,5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid?
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid is sourced from PubChem (CID 82351978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).