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

C20H16O2 — CID 175422921

IUPAC2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESC#CCOc1ccc(C=C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C20H16O2/c1-2-13-22-18-11-7-15(8-12-18)14-17-10-9-16-5-3-4-6-19(16)20(17)21/h1,3-8,11-12,14H,9-10,13H2
InChIKeyRBKURESHIRPVGC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.91
Rot. Bonds3

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

2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 175422921) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID175422921
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESC#CCOc1ccc(C=C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C20H16O2/c1-2-13-22-18-11-7-15(8-12-18)14-17-10-9-16-5-3-4-6-19(16)20(17)21/h1,3-8,11-12,14H,9-10,13H2
InChIKeyRBKURESHIRPVGC-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 175422921) is 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is C#CCOc1ccc(C=C2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is RBKURESHIRPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c1-2-13-22-18-11-7-15(8-12-18)14-17-10-9-16-5-3-4-6-19(16)20(17)21/h1,3-8,11-12,14H,9-10,13H2.
What are the key properties of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 288.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 175422921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).