bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate

C26H28O8 — CID 141176541

IUPACbis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate
SMILESCCOc1cc(C=O)ccc1C(C)OC(=O)/C=C/C(=O)OC(C)c1ccc(C=O)cc1OCC
InChIInChI=1S/C26H28O8/c1-5-31-23-13-19(15-27)7-9-21(23)17(3)33-25(29)11-12-26(30)34-18(4)22-10-8-20(16-28)14-24(22)32-6-2/h7-18H,5-6H2,1-4H3/b12-11+
InChIKeyDDKMWVIVDTXFOS-VAWYXSNFSA-N
MW468.50 g/mol
LogP4.57
Rot. Bonds12

About bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate

bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate (PubChem CID 141176541) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate
PubChem CID141176541
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Namebis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate
SMILESCCOc1cc(C=O)ccc1C(C)OC(=O)/C=C/C(=O)OC(C)c1ccc(C=O)cc1OCC
InChIInChI=1S/C26H28O8/c1-5-31-23-13-19(15-27)7-9-21(23)17(3)33-25(29)11-12-26(30)34-18(4)22-10-8-20(16-28)14-24(22)32-6-2/h7-18H,5-6H2,1-4H3/b12-11+
InChIKeyDDKMWVIVDTXFOS-VAWYXSNFSA-N
XLogP4.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
3-(2-ethoxy-4-formylphenoxy)butanamide
CID 123605101
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-ethoxy-4-hydroxybenzaldehyde;(4-ethoxyphenyl)methanol
CID 175369176
but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
CID 174907200
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
4-[3-(diethylamino)-2-methylpropoxy]-3-ethoxybenzaldehyde
CID 82037892
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate (CID 141176541) is bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate is CCOc1cc(C=O)ccc1C(C)OC(=O)/C=C/C(=O)OC(C)c1ccc(C=O)cc1OCC.
What is the InChIKey of bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate?
The InChIKey is DDKMWVIVDTXFOS-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H28O8/c1-5-31-23-13-19(15-27)7-9-21(23)17(3)33-25(29)11-12-26(30)34-18(4)22-10-8-20(16-28)14-24(22)32-6-2/h7-18H,5-6H2,1-4H3/b12-11+.
What are the key properties of bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate?
bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate has a molecular weight of 468.50 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 141176541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).