diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate

C20H22O5 — CID 139765807

IUPACdiethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
SMILESCCOC(=O)C/C(=C\c1c(OC)ccc2ccccc12)C(=O)OCC
InChIInChI=1S/C20H22O5/c1-4-24-19(21)13-15(20(22)25-5-2)12-17-16-9-7-6-8-14(16)10-11-18(17)23-3/h6-12H,4-5,13H2,1-3H3/b15-12+
InChIKeyVXGLGZCGCQXIGF-NTCAYCPXSA-N
MW342.39 g/mol
LogP3.75
Rot. Bonds7

About diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate

diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate (PubChem CID 139765807) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
PubChem CID139765807
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namediethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
SMILESCCOC(=O)C/C(=C\c1c(OC)ccc2ccccc12)C(=O)OCC
InChIInChI=1S/C20H22O5/c1-4-24-19(21)13-15(20(22)25-5-2)12-17-16-9-7-6-8-14(16)10-11-18(17)23-3/h6-12H,4-5,13H2,1-3H3/b15-12+
InChIKeyVXGLGZCGCQXIGF-NTCAYCPXSA-N
XLogP3.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
ethyl N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]carbamate
CID 6898993
(Z)-2-cyano-3-(2-methoxynaphthalen-1-yl)-N-methylprop-2-enamide
CID 19183485
2-[(2-methoxynaphthalen-1-yl)methylidene]-N-methylbutan-1-amine
CID 79329269
3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 169482467
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420
2-cyano-3-(2-methoxynaphthalen-1-yl)-N-(4-methylphenyl)prop-2-enamide
CID 3578383
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
CID 21237113
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate?
The IUPAC name of diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate (CID 139765807) is diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate.
What is the SMILES notation for diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate?
The canonical SMILES for diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate is CCOC(=O)C/C(=C\c1c(OC)ccc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate?
The InChIKey is VXGLGZCGCQXIGF-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-24-19(21)13-15(20(22)25-5-2)12-17-16-9-7-6-8-14(16)10-11-18(17)23-3/h6-12H,4-5,13H2,1-3H3/b15-12+.
What are the key properties of diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate?
diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate has a molecular weight of 342.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate is sourced from PubChem (CID 139765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).