2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid

C23H26N2O6 — CID 90812176

IUPAC2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid
SMILESC=C(NOCCN1C(=O)COc2ccccc21)c1ccc(OC(CC)C(=O)O)c(C)c1
InChIInChI=1S/C23H26N2O6/c1-4-19(23(27)28)31-20-10-9-17(13-15(20)2)16(3)24-30-12-11-25-18-7-5-6-8-21(18)29-14-22(25)26/h5-10,13,19,24H,3-4,11-12,14H2,1-2H3,(H,27,28)
InChIKeyKSFITYOZPIXJBW-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.15
Rot. Bonds10

About 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid

2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid (PubChem CID 90812176) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid
PubChem CID90812176
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid
SMILESC=C(NOCCN1C(=O)COc2ccccc21)c1ccc(OC(CC)C(=O)O)c(C)c1
InChIInChI=1S/C23H26N2O6/c1-4-19(23(27)28)31-20-10-9-17(13-15(20)2)16(3)24-30-12-11-25-18-7-5-6-8-21(18)29-14-22(25)26/h5-10,13,19,24H,3-4,11-12,14H2,1-2H3,(H,27,28)
InChIKeyKSFITYOZPIXJBW-UHFFFAOYSA-N
XLogP3.15
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-[(2-fluorophenyl)methoxyamino]ethenyl]-2-methylphenoxy]butanoic acid
CID 91300323
2-[4-[1-(2-carbazol-9-ylethoxyamino)-2-phenylethenyl]-2-methylphenoxy]butanoic acid
CID 91588639
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46649908
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
CID 20752827
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid (CID 90812176) is 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid is C=C(NOCCN1C(=O)COc2ccccc21)c1ccc(OC(CC)C(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid?
The InChIKey is KSFITYOZPIXJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-4-19(23(27)28)31-20-10-9-17(13-15(20)2)16(3)24-30-12-11-25-18-7-5-6-8-21(18)29-14-22(25)26/h5-10,13,19,24H,3-4,11-12,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid?
2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 90812176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).