dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate

C21H20Cl2O6 — CID 1362230

IUPACdimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate
SMILESCCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2O6/c1-4-28-19-10-13(9-16(20(24)26-2)21(25)27-3)5-8-18(19)29-12-14-6-7-15(22)11-17(14)23/h5-11H,4,12H2,1-3H3
InChIKeyAXTRLJWZZOXXGH-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.70
Rot. Bonds8

About dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate

dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate (PubChem CID 1362230) has the molecular formula C21H20Cl2O6 and a molecular weight of 439.29 g/mol. Its IUPAC name is dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate
PubChem CID1362230
Molecular FormulaC21H20Cl2O6
Molecular Weight439.29 g/mol
Exact Mass438.06
IUPAC Namedimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate
SMILESCCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2O6/c1-4-28-19-10-13(9-16(20(24)26-2)21(25)27-3)5-8-18(19)29-12-14-6-7-15(22)11-17(14)23/h5-11H,4,12H2,1-3H3
InChIKeyAXTRLJWZZOXXGH-UHFFFAOYSA-N
XLogP4.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(NZ)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 5443374
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]guanidine
CID 168592322
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126370458
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126367959
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315371
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 126186145
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126207064
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 2284957

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate (CID 1362230) is dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate is CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate?
The InChIKey is AXTRLJWZZOXXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O6/c1-4-28-19-10-13(9-16(20(24)26-2)21(25)27-3)5-8-18(19)29-12-14-6-7-15(22)11-17(14)23/h5-11H,4,12H2,1-3H3.
What are the key properties of dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate?
dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate has a molecular weight of 439.29 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 1362230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).