4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid

C24H30N2O7 — CID 137446050

IUPAC4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
SMILESCC(NCC(O)c1cc(O)cc2c1OCC(=O)N2)C(C)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C24H30N2O7/c1-14(16-5-7-18(8-6-16)32-9-3-4-23(30)31)15(2)25-12-21(28)19-10-17(27)11-20-24(19)33-13-22(29)26-20/h5-8,10-11,14-15,21,25,27-28H,3-4,9,12-13H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyBOZHIXLTJIGFOB-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.78
Rot. Bonds11

About 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid

4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid (PubChem CID 137446050) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
PubChem CID137446050
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
SMILESCC(NCC(O)c1cc(O)cc2c1OCC(=O)N2)C(C)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C24H30N2O7/c1-14(16-5-7-18(8-6-16)32-9-3-4-23(30)31)15(2)25-12-21(28)19-10-17(27)11-20-24(19)33-13-22(29)26-20/h5-8,10-11,14-15,21,25,27-28H,3-4,9,12-13H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyBOZHIXLTJIGFOB-UHFFFAOYSA-N
XLogP2.78
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
CID 11626717
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
CID 160630942
8-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]-3-methylphenyl]ethylamino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;hydrobromide
CID 158052163
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996
6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 155249779
8-[2-[cyclohexyl(1-phenylethyl)amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 149158891
6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
CID 11533341
8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 59789251
8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 22063449
(E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
CID 69497287
6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 58081386
8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 66726158

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid (CID 137446050) is 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid is CC(NCC(O)c1cc(O)cc2c1OCC(=O)N2)C(C)c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid?
The InChIKey is BOZHIXLTJIGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-14(16-5-7-18(8-6-16)32-9-3-4-23(30)31)15(2)25-12-21(28)19-10-17(27)11-20-24(19)33-13-22(29)26-20/h5-8,10-11,14-15,21,25,27-28H,3-4,9,12-13H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid?
4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid has a molecular weight of 458.51 g/mol, XLogP of 2.78, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 137446050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).