dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate

C22H26O4 — CID 90311229

IUPACdibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
SMILESCCCCOC(=O)C(=Cc1cccc2ccccc12)C(=O)OCCCC
InChIInChI=1S/C22H26O4/c1-3-5-14-25-21(23)20(22(24)26-15-6-4-2)16-18-12-9-11-17-10-7-8-13-19(17)18/h7-13,16H,3-6,14-15H2,1-2H3
InChIKeyULWZEASNFAVWIH-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.91
Rot. Bonds9

About dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate

dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate (PubChem CID 90311229) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
PubChem CID90311229
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namedibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
SMILESCCCCOC(=O)C(=Cc1cccc2ccccc12)C(=O)OCCCC
InChIInChI=1S/C22H26O4/c1-3-5-14-25-21(23)20(22(24)26-15-6-4-2)16-18-12-9-11-17-10-7-8-13-19(17)18/h7-13,16H,3-6,14-15H2,1-2H3
InChIKeyULWZEASNFAVWIH-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
CID 11473020
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate?
The IUPAC name of dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate (CID 90311229) is dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate?
The canonical SMILES for dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate is CCCCOC(=O)C(=Cc1cccc2ccccc12)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate?
The InChIKey is ULWZEASNFAVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-5-14-25-21(23)20(22(24)26-15-6-4-2)16-18-12-9-11-17-10-7-8-13-19(17)18/h7-13,16H,3-6,14-15H2,1-2H3.
What are the key properties of dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate?
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate has a molecular weight of 354.45 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate is sourced from PubChem (CID 90311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).