3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one

C21H15NO4 — CID 127042319

IUPAC3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one
SMILESO=c1oc2ccccc2cc1OC/C(=N\O)c1ccc2ccccc2c1
InChIInChI=1S/C21H15NO4/c23-21-20(12-17-7-3-4-8-19(17)26-21)25-13-18(22-24)16-10-9-14-5-1-2-6-15(14)11-16/h1-12,24H,13H2/b22-18+
InChIKeyYVUHHIVNVCXDEH-RELWKKBWSA-N
MW345.35 g/mol
LogP4.20
Rot. Bonds4

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

3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one (PubChem CID 127042319) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one.

Molecular Properties

Compound Name3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one
PubChem CID127042319
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one
SMILESO=c1oc2ccccc2cc1OC/C(=N\O)c1ccc2ccccc2c1
InChIInChI=1S/C21H15NO4/c23-21-20(12-17-7-3-4-8-19(17)26-21)25-13-18(22-24)16-10-9-14-5-1-2-6-15(14)11-16/h1-12,24H,13H2/b22-18+
InChIKeyYVUHHIVNVCXDEH-RELWKKBWSA-N
XLogP4.20
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.20
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

CID 9847589
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CID 155510681
CID 155510681
CID 9823958
CID 9823958
CID 127042000
CID 127042000
CID 134142816
CID 134142816
CID 89115809
CID 89115809
CID 10095633
CID 10095633
CID 15290482
CID 15290482
CID 44267032
CID 44267032
CID 44267076
CID 44267076
CID 53325939
CID 53325939

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one?
The IUPAC name of 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one (CID 127042319) is 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one.
What is the SMILES notation for 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one?
The canonical SMILES for 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one is O=c1oc2ccccc2cc1OC/C(=N\O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one?
The InChIKey is YVUHHIVNVCXDEH-RELWKKBWSA-N. The full InChI is InChI=1S/C21H15NO4/c23-21-20(12-17-7-3-4-8-19(17)26-21)25-13-18(22-24)16-10-9-14-5-1-2-6-15(14)11-16/h1-12,24H,13H2/b22-18+.
What are the key properties of 3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one?
3-[(2Z)-2-hydroxyimino-2-naphthalen-2-ylethoxy]chromen-2-one has a molecular weight of 345.35 g/mol, XLogP of 4.20, 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-naphthalen-2-ylethoxy]chromen-2-one is sourced from PubChem (CID 127042319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).