[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate

C18H17NO4 — CID 7449375

IUPAC[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C18H17NO4/c1-2-5-16(20)22-13-10-8-12(9-11-13)18-19-17(21)14-6-3-4-7-15(14)23-18/h3-4,6-11,18H,2,5H2,1H3,(H,19,21)/t18-/m1/s1
InChIKeyHCJSLIQJRYGCCM-GOSISDBHSA-N
MW311.34 g/mol
LogP3.21
Rot. Bonds4

About [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate

[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate (PubChem CID 7449375) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
PubChem CID7449375
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C18H17NO4/c1-2-5-16(20)22-13-10-8-12(9-11-13)18-19-17(21)14-6-3-4-7-15(14)23-18/h3-4,6-11,18H,2,5H2,1H3,(H,19,21)/t18-/m1/s1
InChIKeyHCJSLIQJRYGCCM-GOSISDBHSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-ethylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 777827
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-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
CID 7450993
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269
2-naphthalen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 6489068
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid
CID 57167315
[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate
CID 4834291

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate?
The IUPAC name of [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate (CID 7449375) is [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate.
What is the SMILES notation for [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate?
The canonical SMILES for [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate is CCCC(=O)Oc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1.
What is the InChIKey of [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate?
The InChIKey is HCJSLIQJRYGCCM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-5-16(20)22-13-10-8-12(9-11-13)18-19-17(21)14-6-3-4-7-15(14)23-18/h3-4,6-11,18H,2,5H2,1H3,(H,19,21)/t18-/m1/s1.
What are the key properties of [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate?
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate has a molecular weight of 311.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate is sourced from PubChem (CID 7449375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).