dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate

C21H20ClNO6 — CID 126056010

IUPACdimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C21H20ClNO6/c1-13-5-4-6-16(9-13)23-19(24)12-29-18-8-7-15(22)10-14(18)11-17(20(25)27-2)21(26)28-3/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyWZLINYITZURYOV-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.40
Rot. Bonds7

About dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate

dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate (PubChem CID 126056010) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate
PubChem CID126056010
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Namedimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C21H20ClNO6/c1-13-5-4-6-16(9-13)23-19(24)12-29-18-8-7-15(22)10-14(18)11-17(20(25)27-2)21(26)28-3/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyWZLINYITZURYOV-UHFFFAOYSA-N
XLogP3.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

2-(2-amino-4-chlorophenoxy)-N-(3-methylphenyl)acetamide
CID 24695483
5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
2-[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126214472
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
2-[4-chloro-2-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126222975
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 11839533
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164499
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126259967
4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 45418777
2-(2-chloro-4-methylphenoxy)-N-(3-chlorophenyl)acetamide
CID 161150821
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126329764

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate (CID 126056010) is dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(C)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate?
The InChIKey is WZLINYITZURYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-13-5-4-6-16(9-13)23-19(24)12-29-18-8-7-15(22)10-14(18)11-17(20(25)27-2)21(26)28-3/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate?
dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate has a molecular weight of 417.85 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 126056010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).