2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one

C18H17NO2 — CID 3567357

IUPAC2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(NC=C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-21-16-10-8-15(9-11-16)19-12-14-7-6-13-4-2-3-5-17(13)18(14)20/h2-5,8-12,19H,6-7H2,1H3
InChIKeyKYOUCUAHDBNJJJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.82
Rot. Bonds3

About 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one

2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 3567357) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID3567357
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(NC=C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-21-16-10-8-15(9-11-16)19-12-14-7-6-13-4-2-3-5-17(13)18(14)20/h2-5,8-12,19H,6-7H2,1H3
InChIKeyKYOUCUAHDBNJJJ-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one (CID 3567357) is 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(NC=C2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is KYOUCUAHDBNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-16-10-8-15(9-11-16)19-12-14-7-6-13-4-2-3-5-17(13)18(14)20/h2-5,8-12,19H,6-7H2,1H3.
What are the key properties of 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one?
2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 3567357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).