(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one

C19H19NO4 — CID 7450988

IUPAC(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESC=CCOc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC
InChIInChI=1S/C19H19NO4/c1-3-11-23-16-10-9-13(12-17(16)22-4-2)19-20-18(21)14-7-5-6-8-15(14)24-19/h3,5-10,12,19H,1,4,11H2,2H3,(H,20,21)/t19-/m1/s1
InChIKeyYVNDSURNXJRCIU-LJQANCHMSA-N
MW325.36 g/mol
LogP3.47
Rot. Bonds6

About (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one

(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 7450988) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID7450988
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESC=CCOc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC
InChIInChI=1S/C19H19NO4/c1-3-11-23-16-10-9-13(12-17(16)22-4-2)19-20-18(21)14-7-5-6-8-15(14)24-19/h3,5-10,12,19H,1,4,11H2,2H3,(H,20,21)/t19-/m1/s1
InChIKeyYVNDSURNXJRCIU-LJQANCHMSA-N
XLogP3.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.47
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-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 7449385
[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
(2S)-2-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 40790488
(2S)-2-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 28773010
(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
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
CID 7449375
2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 75419407
1-(3-ethoxy-4-prop-2-enoxyphenyl)-6,8-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130918

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one (CID 7450988) is (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one is C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC.
What is the InChIKey of (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is YVNDSURNXJRCIU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-11-23-16-10-9-13(12-17(16)22-4-2)19-20-18(21)14-7-5-6-8-15(14)24-19/h3,5-10,12,19H,1,4,11H2,2H3,(H,20,21)/t19-/m1/s1.
What are the key properties of (2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 325.36 g/mol, XLogP of 3.47, 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-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 7450988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).