1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione

C24H28O6 — CID 85391342

IUPAC1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
SMILESCCOc1ccc(C(=O)C(C)=C(C)C(=O)c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C24H28O6/c1-7-29-19-11-9-17(13-21(19)27-5)23(25)15(3)16(4)24(26)18-10-12-20(30-8-2)22(14-18)28-6/h9-14H,7-8H2,1-6H3
InChIKeyMYIIDDDFXZDLKF-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.90
Rot. Bonds10

About 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione

1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione (PubChem CID 85391342) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
PubChem CID85391342
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
SMILESCCOc1ccc(C(=O)C(C)=C(C)C(=O)c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C24H28O6/c1-7-29-19-11-9-17(13-21(19)27-5)23(25)15(3)16(4)24(26)18-10-12-20(30-8-2)22(14-18)28-6/h9-14H,7-8H2,1-6H3
InChIKeyMYIIDDDFXZDLKF-UHFFFAOYSA-N
XLogP4.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
3-ethoxy-4-methoxybenzoate
CID 7020473
bis(3,4-diethoxyphenyl)methanone
CID 135325793
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
N-(3-acetamidophenyl)-4-ethoxy-3-methoxybenzamide
CID 26103493
4-ethoxy-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 6014558
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
The IUPAC name of 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione (CID 85391342) is 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione.
What is the SMILES notation for 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
The canonical SMILES for 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione is CCOc1ccc(C(=O)C(C)=C(C)C(=O)c2ccc(OCC)c(OC)c2)cc1OC.
What is the InChIKey of 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
The InChIKey is MYIIDDDFXZDLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-7-29-19-11-9-17(13-21(19)27-5)23(25)15(3)16(4)24(26)18-10-12-20(30-8-2)22(14-18)28-6/h9-14H,7-8H2,1-6H3.
What are the key properties of 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione has a molecular weight of 412.48 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione is sourced from PubChem (CID 85391342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).