methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate

C15H12O4 — CID 17245071

IUPACmethyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cccc2ccccc12
InChIInChI=1S/C15H12O4/c1-19-15(18)14(17)9-13(16)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3/b13-9-
InChIKeyUHJPWHBJNNSEJN-LCYFTJDESA-N
MW256.26 g/mol
LogP2.48
Rot. Bonds3

About methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate

methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate (PubChem CID 17245071) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
PubChem CID17245071
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Namemethyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cccc2ccccc12
InChIInChI=1S/C15H12O4/c1-19-15(18)14(17)9-13(16)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3/b13-9-
InChIKeyUHJPWHBJNNSEJN-LCYFTJDESA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 3-(methylamino)-3-naphthalen-1-ylprop-2-enoate
CID 70419012
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate
CID 141258687
methyl (Z)-4-hydroxy-2-oxo-4-(2,3,4-trichlorophenyl)but-3-enoate
CID 82550960
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate (CID 17245071) is methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cccc2ccccc12.
What is the InChIKey of methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate?
The InChIKey is UHJPWHBJNNSEJN-LCYFTJDESA-N. The full InChI is InChI=1S/C15H12O4/c1-19-15(18)14(17)9-13(16)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3/b13-9-.
What are the key properties of methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate?
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate has a molecular weight of 256.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate is sourced from PubChem (CID 17245071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).