ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate

C21H18O4 — CID 54684448

IUPACethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C21H18O4/c1-3-25-21(24)18-17(12-14-10-8-13(2)9-11-14)19(22)15-6-4-5-7-16(15)20(18)23/h4-12,23H,3H2,1-2H3/b17-12-
InChIKeyXKJNCIIGYRXXCE-ATVHPVEESA-N
MW334.37 g/mol
LogP4.11
Rot. Bonds3

About ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate

ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate (PubChem CID 54684448) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate
PubChem CID54684448
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Nameethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C21H18O4/c1-3-25-21(24)18-17(12-14-10-8-13(2)9-11-14)19(22)15-6-4-5-7-16(15)20(18)23/h4-12,23H,3H2,1-2H3/b17-12-
InChIKeyXKJNCIIGYRXXCE-ATVHPVEESA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate?
The IUPAC name of ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate (CID 54684448) is ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate?
The canonical SMILES for ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate is CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1.
What is the InChIKey of ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate?
The InChIKey is XKJNCIIGYRXXCE-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18O4/c1-3-25-21(24)18-17(12-14-10-8-13(2)9-11-14)19(22)15-6-4-5-7-16(15)20(18)23/h4-12,23H,3H2,1-2H3/b17-12-.
What are the key properties of ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate?
ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-1-hydroxy-3-[(4-methylphenyl)methylidene]-4-oxonaphthalene-2-carboxylate is sourced from PubChem (CID 54684448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).