2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid

C20H23NO3 — CID 82142560

IUPAC2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)O)CC(c1ccccc1)O2
InChIInChI=1S/C20H23NO3/c1-20(2,3)15-9-10-17-16(11-15)21(13-19(22)23)12-18(24-17)14-7-5-4-6-8-14/h4-11,18H,12-13H2,1-3H3,(H,22,23)
InChIKeyODDCVTSMMOVSED-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.01
Rot. Bonds3

About 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid

2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82142560) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82142560
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)O)CC(c1ccccc1)O2
InChIInChI=1S/C20H23NO3/c1-20(2,3)15-9-10-17-16(11-15)21(13-19(22)23)12-18(24-17)14-7-5-4-6-8-14/h4-11,18H,12-13H2,1-3H3,(H,22,23)
InChIKeyODDCVTSMMOVSED-UHFFFAOYSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82025188
2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84642609
3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
CID 82142835
2-[5-(3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 83850912
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
2-[5-(4-ethylphenyl)-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 82087088
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82142922
2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
CID 82142611
2-[6-methyl-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 144994975
4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 83523706
2-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]acetic acid
CID 100637021

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid (CID 82142560) is 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid is CC(C)(C)c1ccc2c(c1)N(CC(=O)O)CC(c1ccccc1)O2.
What is the InChIKey of 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is ODDCVTSMMOVSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)15-9-10-17-16(11-15)21(13-19(22)23)12-18(24-17)14-7-5-4-6-8-14/h4-11,18H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 325.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82142560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).