methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate

C21H20O3 — CID 2697308

IUPACmethyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1
InChIInChI=1S/C21H20O3/c1-13-10-14(2)18-9-8-17(20(22)19(18)11-13)12-15-4-6-16(7-5-15)21(23)24-3/h4-7,10-12H,8-9H2,1-3H3/b17-12-
InChIKeyIZWOSSORTJMCMW-ATVHPVEESA-N
MW320.39 g/mol
LogP4.30
Rot. Bonds2

About methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate

methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate (PubChem CID 2697308) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
PubChem CID2697308
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Namemethyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1
InChIInChI=1S/C21H20O3/c1-13-10-14(2)18-9-8-17(20(22)19(18)11-13)12-15-4-6-16(7-5-15)21(23)24-3/h4-7,10-12H,8-9H2,1-3H3/b17-12-
InChIKeyIZWOSSORTJMCMW-ATVHPVEESA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.30
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)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate (CID 2697308) is methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
The InChIKey is IZWOSSORTJMCMW-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20O3/c1-13-10-14(2)18-9-8-17(20(22)19(18)11-13)12-15-4-6-16(7-5-15)21(23)24-3/h4-7,10-12H,8-9H2,1-3H3/b17-12-.
What are the key properties of methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate has a molecular weight of 320.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate is sourced from PubChem (CID 2697308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).