[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone

C21H17NO3 — CID 72712552

IUPAC[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone
SMILESCO/N=C1\CCOc2cccc(C(=O)c3cccc4ccccc34)c21
InChIInChI=1S/C21H17NO3/c1-24-22-18-12-13-25-19-11-5-10-17(20(18)19)21(23)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,12-13H2,1H3/b22-18+
InChIKeyNWNCXKQWBPHGJJ-RELWKKBWSA-N
MW331.37 g/mol
LogP4.20
Rot. Bonds3

About [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone

[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone (PubChem CID 72712552) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone
PubChem CID72712552
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone
SMILESCO/N=C1\CCOc2cccc(C(=O)c3cccc4ccccc34)c21
InChIInChI=1S/C21H17NO3/c1-24-22-18-12-13-25-19-11-5-10-17(20(18)19)21(23)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,12-13H2,1H3/b22-18+
InChIKeyNWNCXKQWBPHGJJ-RELWKKBWSA-N
XLogP4.20
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone (CID 72712552) is [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone is CO/N=C1\CCOc2cccc(C(=O)c3cccc4ccccc34)c21.
What is the InChIKey of [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is NWNCXKQWBPHGJJ-RELWKKBWSA-N. The full InChI is InChI=1S/C21H17NO3/c1-24-22-18-12-13-25-19-11-5-10-17(20(18)19)21(23)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,12-13H2,1H3/b22-18+.
What are the key properties of [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone?
[(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 331.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-methoxyimino-2,3-dihydrochromen-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 72712552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).