(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one

C20H21NO4 — CID 7449385

IUPAC(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
SMILESC=C(C)COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC
InChIInChI=1S/C20H21NO4/c1-4-23-18-11-14(9-10-17(18)24-12-13(2)3)20-21-19(22)15-7-5-6-8-16(15)25-20/h5-11,20H,2,4,12H2,1,3H3,(H,21,22)/t20-/m1/s1
InChIKeyDSKUKCIIKHXYSY-HXUWFJFHSA-N
MW339.39 g/mol
LogP3.86
Rot. Bonds6

About (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one

(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 7449385) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID7449385
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
SMILESC=C(C)COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC
InChIInChI=1S/C20H21NO4/c1-4-23-18-11-14(9-10-17(18)24-12-13(2)3)20-21-19(22)15-7-5-6-8-16(15)25-20/h5-11,20H,2,4,12H2,1,3H3,(H,21,22)/t20-/m1/s1
InChIKeyDSKUKCIIKHXYSY-HXUWFJFHSA-N
XLogP3.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 7450988
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
CID 7450993
(2R)-2-(4-ethylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 777827
[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate
CID 4834291
2-naphthalen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 6489068
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
CID 7449375
2-[2-ethoxy-4-(4-oxo-2,3-dihydro-1H-quinolin-2-yl)phenoxy]-N,N-diethylacetamide
CID 110532677
2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-methyl-1,2-dihydroquinazolin-4-one
CID 54779970
2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
CID 22331286
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269
(2R)-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2320255
(2S)-2-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 28773010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one (CID 7449385) is (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one is C=C(C)COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC.
What is the InChIKey of (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is DSKUKCIIKHXYSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-23-18-11-14(9-10-17(18)24-12-13(2)3)20-21-19(22)15-7-5-6-8-16(15)25-20/h5-11,20H,2,4,12H2,1,3H3,(H,21,22)/t20-/m1/s1.
What are the key properties of (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one?
(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 339.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 7449385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).