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

C19H17NO5 — CID 4834291

IUPAC[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate
SMILESCC=CC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C19H17NO5/c1-3-6-17(21)24-15-10-9-12(11-16(15)23-2)19-20-18(22)13-7-4-5-8-14(13)25-19/h3-11,19H,1-2H3,(H,20,22)
InChIKeyCXDSTIMUMMXHNB-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.00
Rot. Bonds4

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

[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate (PubChem CID 4834291) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate
PubChem CID4834291
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate
SMILESCC=CC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C19H17NO5/c1-3-6-17(21)24-15-10-9-12(11-16(15)23-2)19-20-18(22)13-7-4-5-8-14(13)25-19/h3-11,19H,1-2H3,(H,20,22)
InChIKeyCXDSTIMUMMXHNB-UHFFFAOYSA-N
XLogP3.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
CID 7450993
(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 7450988
(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 7449385
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
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
CID 7449375
(2R)-2-(4-ethylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 777827
(2R)-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2320255
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate
CID 7775102
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate?
The IUPAC name of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate (CID 4834291) is [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate.
What is the SMILES notation for [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate?
The canonical SMILES for [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate is CC=CC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC.
What is the InChIKey of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate?
The InChIKey is CXDSTIMUMMXHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-3-6-17(21)24-15-10-9-12(11-16(15)23-2)19-20-18(22)13-7-4-5-8-14(13)25-19/h3-11,19H,1-2H3,(H,20,22).
What are the key properties of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate?
[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] but-2-enoate is sourced from PubChem (CID 4834291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).