[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate

C18H17NO5 — CID 7450993

IUPAC[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C18H17NO5/c1-3-16(20)23-14-9-8-11(10-15(14)22-2)18-19-17(21)12-6-4-5-7-13(12)24-18/h4-10,18H,3H2,1-2H3,(H,19,21)/t18-/m0/s1
InChIKeyHPEPSLOUIAHRIC-SFHVURJKSA-N
MW327.34 g/mol
LogP2.83
Rot. Bonds4

About [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate

[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate (PubChem CID 7450993) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
PubChem CID7450993
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C18H17NO5/c1-3-16(20)23-14-9-8-11(10-15(14)22-2)18-19-17(21)12-6-4-5-7-13(12)24-18/h4-10,18H,3H2,1-2H3,(H,19,21)/t18-/m0/s1
InChIKeyHPEPSLOUIAHRIC-SFHVURJKSA-N
XLogP2.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate
CID 4834291
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
CID 7449375
(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 7449385
(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 7450988
(2R)-2-(4-ethylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 777827
2-naphthalen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 6489068
N-[4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl]acetamide
CID 853671
(2R)-2-phenyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 777109
[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate
CID 57212300
(2R)-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2320255
[2-methoxy-4-[(3R)-1-oxo-3,4-dihydro-2H-benzo[f]quinolin-3-yl]phenyl] propanoate
CID 1261142
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate?
The IUPAC name of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate (CID 7450993) is [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate.
What is the SMILES notation for [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate?
The canonical SMILES for [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate is CCC(=O)Oc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1OC.
What is the InChIKey of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate?
The InChIKey is HPEPSLOUIAHRIC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-16(20)23-14-9-8-11(10-15(14)22-2)18-19-17(21)12-6-4-5-7-13(12)24-18/h4-10,18H,3H2,1-2H3,(H,19,21)/t18-/m0/s1.
What are the key properties of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate?
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate has a molecular weight of 327.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate is sourced from PubChem (CID 7450993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).