(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one

C16H13NO — CID 6159604

IUPAC(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C\c2ccncc2)CCc2ccccc21
InChIInChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2/b14-11-
InChIKeyBMJBYWJCQGXHFI-KAMYIIQDSA-N
MW235.29 g/mol
LogP3.29
Rot. Bonds1

About (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 6159604) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID6159604
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C\c2ccncc2)CCc2ccccc21
InChIInChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2/b14-11-
InChIKeyBMJBYWJCQGXHFI-KAMYIIQDSA-N
XLogP3.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 54426171
(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 163907659
(2E)-2-(pyridazin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 10776192
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
CID 158089765
[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
CID 754458
(6E)-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5396603
2-(pyridin-1-ium-4-ylmethylidene)-5-(pyridin-4-ylmethylidene)cyclopentan-1-one
CID 3639457
2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175422921
2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
CID 9028175
2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 76871265

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 6159604) is (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one is O=C1/C(=C\c2ccncc2)CCc2ccccc21.
What is the InChIKey of (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is BMJBYWJCQGXHFI-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2/b14-11-.
What are the key properties of (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 235.29 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 6159604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).