4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid

C17H16O4 — CID 54320420

IUPAC4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
SMILESCCOC(=O)CC(=Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C17H16O4/c1-2-21-16(18)11-14(17(19)20)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeySRGCUPSJOZTFAY-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.26
Rot. Bonds5

About 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid

4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid (PubChem CID 54320420) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
PubChem CID54320420
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
SMILESCCOC(=O)CC(=Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C17H16O4/c1-2-21-16(18)11-14(17(19)20)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeySRGCUPSJOZTFAY-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 14919333
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
CID 11473020
2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 139679690
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate
CID 139679693
diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
CID 139765807
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid?
The IUPAC name of 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid (CID 54320420) is 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid.
What is the SMILES notation for 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid?
The canonical SMILES for 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid is CCOC(=O)CC(=Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid?
The InChIKey is SRGCUPSJOZTFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-21-16(18)11-14(17(19)20)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid?
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid is sourced from PubChem (CID 54320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).