methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate

C19H16O3 — CID 2456172

IUPACmethyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H16O3/c1-22-19(21)15-8-6-13(7-9-15)12-16-11-10-14-4-2-3-5-17(14)18(16)20/h2-9,12H,10-11H2,1H3/b16-12-
InChIKeyFHICXGSYUQUFCN-VBKFSLOCSA-N
MW292.33 g/mol
LogP3.69
Rot. Bonds2

About methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate

methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate (PubChem CID 2456172) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
PubChem CID2456172
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H16O3/c1-22-19(21)15-8-6-13(7-9-15)12-16-11-10-14-4-2-3-5-17(14)18(16)20/h2-9,12H,10-11H2,1H3/b16-12-
InChIKeyFHICXGSYUQUFCN-VBKFSLOCSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
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 methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate (CID 2456172) is methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
The InChIKey is FHICXGSYUQUFCN-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H16O3/c1-22-19(21)15-8-6-13(7-9-15)12-16-11-10-14-4-2-3-5-17(14)18(16)20/h2-9,12H,10-11H2,1H3/b16-12-.
What are the key properties of methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate has a molecular weight of 292.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate is sourced from PubChem (CID 2456172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).