3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one

C17H13NO4 — CID 127042000

IUPAC3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one
SMILESO=c1oc2ccccc2cc1OC/C(=N\O)c1ccccc1
InChIInChI=1S/C17H13NO4/c19-17-16(10-13-8-4-5-9-15(13)22-17)21-11-14(18-20)12-6-2-1-3-7-12/h1-10,20H,11H2/b18-14+
InChIKeyWSSRHXKLJPUQAM-NBVRZTHBSA-N
MW295.29 g/mol
LogP3.05
Rot. Bonds4

About 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one

3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one (PubChem CID 127042000) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one.

Molecular Properties

Compound Name3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one
PubChem CID127042000
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one
SMILESO=c1oc2ccccc2cc1OC/C(=N\O)c1ccccc1
InChIInChI=1S/C17H13NO4/c19-17-16(10-13-8-4-5-9-15(13)22-17)21-11-14(18-20)12-6-2-1-3-7-12/h1-10,20H,11H2/b18-14+
InChIKeyWSSRHXKLJPUQAM-NBVRZTHBSA-N
XLogP3.05
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 4860019
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CID 4893252
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CID 118727316
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CID 54680849
CID 54680849
CID 134132414
CID 134132414
CID 134132929
CID 134132929
CID 134151352
CID 134151352
CID 134155547
CID 134155547
CID 162671809
CID 162671809
CID 9568658
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CID 661318
CID 661318

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one?
The IUPAC name of 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one (CID 127042000) is 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one.
What is the SMILES notation for 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one?
The canonical SMILES for 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one is O=c1oc2ccccc2cc1OC/C(=N\O)c1ccccc1.
What is the InChIKey of 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one?
The InChIKey is WSSRHXKLJPUQAM-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H13NO4/c19-17-16(10-13-8-4-5-9-15(13)22-17)21-11-14(18-20)12-6-2-1-3-7-12/h1-10,20H,11H2/b18-14+.
What are the key properties of 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one?
3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one has a molecular weight of 295.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-hydroxyimino-2-phenylethoxy]chromen-2-one is sourced from PubChem (CID 127042000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).