diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate

C17H22O5 — CID 176898227

IUPACdiethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
SMILESCCOC(=O)CC(=Cc1ccccc1OCC)C(=O)OCC
InChIInChI=1S/C17H22O5/c1-4-20-15-10-8-7-9-13(15)11-14(17(19)22-6-3)12-16(18)21-5-2/h7-11H,4-6,12H2,1-3H3
InChIKeyYMDFMCJPDFSULM-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.98
Rot. Bonds8

About diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate

diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate (PubChem CID 176898227) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
PubChem CID176898227
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namediethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
SMILESCCOC(=O)CC(=Cc1ccccc1OCC)C(=O)OCC
InChIInChI=1S/C17H22O5/c1-4-20-15-10-8-7-9-13(15)11-14(17(19)22-6-3)12-16(18)21-5-2/h7-11H,4-6,12H2,1-3H3
InChIKeyYMDFMCJPDFSULM-UHFFFAOYSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.98
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

ethyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 4038214
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
diethyl (2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]butanedioate
CID 139765807
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420
ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate?
The IUPAC name of diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate (CID 176898227) is diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate.
What is the SMILES notation for diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate?
The canonical SMILES for diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate is CCOC(=O)CC(=Cc1ccccc1OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate?
The InChIKey is YMDFMCJPDFSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-20-15-10-8-7-9-13(15)11-14(17(19)22-6-3)12-16(18)21-5-2/h7-11H,4-6,12H2,1-3H3.
What are the key properties of diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate?
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate has a molecular weight of 306.36 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate is sourced from PubChem (CID 176898227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).