methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate

C16H14O4 — CID 82550322

IUPACmethyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1ccc(OC)c2ccccc12
InChIInChI=1S/C16H14O4/c1-19-15-9-7-12(11-5-3-4-6-13(11)15)14(17)8-10-16(18)20-2/h3-10H,1-2H3/b10-8+
InChIKeyFZJMCEUHYPQKBB-CSKARUKUSA-N
MW270.28 g/mol
LogP2.76
Rot. Bonds4

About methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate

methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate (PubChem CID 82550322) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
PubChem CID82550322
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namemethyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1ccc(OC)c2ccccc12
InChIInChI=1S/C16H14O4/c1-19-15-9-7-12(11-5-3-4-6-13(11)15)14(17)8-10-16(18)20-2/h3-10H,1-2H3/b10-8+
InChIKeyFZJMCEUHYPQKBB-CSKARUKUSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(2-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550402
N-(2-chlorophenyl)-4-methoxynaphthalene-1-carboxamide
CID 110169740
methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
CID 58781559
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
CID 82264718
N-cyclopropyl-4-methoxynaphthalene-1-carboxamide
CID 27537333
(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
CID 93193155
1-(4-methoxynaphthalen-1-yl)-2-methylsulfanylethanone
CID 147751459
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 41470143
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
CID 56993701

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate (CID 82550322) is methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1ccc(OC)c2ccccc12.
What is the InChIKey of methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate?
The InChIKey is FZJMCEUHYPQKBB-CSKARUKUSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-15-9-7-12(11-5-3-4-6-13(11)15)14(17)8-10-16(18)20-2/h3-10H,1-2H3/b10-8+.
What are the key properties of methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate?
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate has a molecular weight of 270.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 82550322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).