dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate

C28H22O4 — CID 164672547

IUPACdibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H22O4/c29-27(31-19-21-9-3-1-4-10-21)26(28(30)32-20-22-11-5-2-6-12-22)18-23-15-16-24-13-7-8-14-25(24)17-23/h1-18H,19-20H2
InChIKeyXPFQYIKNZASNRC-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.71
Rot. Bonds7

About dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate

dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate (PubChem CID 164672547) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
PubChem CID164672547
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Namedibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H22O4/c29-27(31-19-21-9-3-1-4-10-21)26(28(30)32-20-22-11-5-2-6-12-22)18-23-15-16-24-13-7-8-14-25(24)17-23/h1-18H,19-20H2
InChIKeyXPFQYIKNZASNRC-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate
CID 10758776
dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24749935
dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748773
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
CID 6916902
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
3-naphthalen-2-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 563789

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate?
The IUPAC name of dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate (CID 164672547) is dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate.
What is the SMILES notation for dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate?
The canonical SMILES for dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate is O=C(OCc1ccccc1)C(=Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate?
The InChIKey is XPFQYIKNZASNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c29-27(31-19-21-9-3-1-4-10-21)26(28(30)32-20-22-11-5-2-6-12-22)18-23-15-16-24-13-7-8-14-25(24)17-23/h1-18H,19-20H2.
What are the key properties of dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate?
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate has a molecular weight of 422.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate is sourced from PubChem (CID 164672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).