(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid

C15H12O4 — CID 82161137

IUPAC(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid
SMILESCOc1ccc2ccccc2c1/C=C/C(=O)C(=O)O
InChIInChI=1S/C15H12O4/c1-19-14-9-6-10-4-2-3-5-11(10)12(14)7-8-13(16)15(17)18/h2-9H,1H3,(H,17,18)/b8-7+
InChIKeyWTQJIDMGRRGQQQ-BQYQJAHWSA-N
MW256.26 g/mol
LogP2.52
Rot. Bonds4

About (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid

(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid (PubChem CID 82161137) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid
PubChem CID82161137
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid
SMILESCOc1ccc2ccccc2c1/C=C/C(=O)C(=O)O
InChIInChI=1S/C15H12O4/c1-19-14-9-6-10-4-2-3-5-11(10)12(14)7-8-13(16)15(17)18/h2-9H,1H3,(H,17,18)/b8-7+
InChIKeyWTQJIDMGRRGQQQ-BQYQJAHWSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 169482467
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
(E)-3-(2-methoxynaphthalen-1-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 82185585
2-methoxy-1-[2-[4-[2-(2-methoxynaphthalen-1-yl)ethenyl]phenyl]ethenyl]naphthalene
CID 75293754
2-[1-(2-carboxyethenyl)naphthalen-2-yl]oxypropanoic acid
CID 76914309
methyl (E)-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoate
CID 10635746
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
N-[(2-methoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 708036
(E)-4-(2-methoxynaphthalen-1-yl)but-3-en-2-amine
CID 103091403
2-[5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 139686082
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid (CID 82161137) is (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid is COc1ccc2ccccc2c1/C=C/C(=O)C(=O)O.
What is the InChIKey of (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid?
The InChIKey is WTQJIDMGRRGQQQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12O4/c1-19-14-9-6-10-4-2-3-5-11(10)12(14)7-8-13(16)15(17)18/h2-9H,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid?
(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 82161137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).