2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

C26H26N2O5 — CID 22449071

IUPAC2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCC(=O)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O5/c29-22(18-28(20-8-3-1-4-9-20)21-10-5-2-6-11-21)14-15-27-16-17-32-26-23(27)12-7-13-24(26)33-19-25(30)31/h1-13H,14-19H2,(H,30,31)
InChIKeyKOLLHDRFKRFHCL-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.15
Rot. Bonds10

About 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 22449071) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID22449071
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCC(=O)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O5/c29-22(18-28(20-8-3-1-4-9-20)21-10-5-2-6-11-21)14-15-27-16-17-32-26-23(27)12-7-13-24(26)33-19-25(30)31/h1-13H,14-19H2,(H,30,31)
InChIKeyKOLLHDRFKRFHCL-UHFFFAOYSA-N
XLogP4.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602771
2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 22448974
2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602833
2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602777
2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602823
2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 141268314
methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate
CID 21349909
2-[[1-[4-(N-phenylanilino)butyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid;2-[[1-[3-(N-phenylanilino)propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 159286198
2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11181284
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
2-[(4-oxo-2,3-dihydrochromen-8-yl)oxy]acetic acid
CID 18471063
2-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
CID 39746115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 22449071) is 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCC(=O)CN(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is KOLLHDRFKRFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-22(18-28(20-8-3-1-4-9-20)21-10-5-2-6-11-21)14-15-27-16-17-32-26-23(27)12-7-13-24(26)33-19-25(30)31/h1-13H,14-19H2,(H,30,31).
What are the key properties of 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 446.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 22449071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).