dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate

C21H23NO5 — CID 135078680

IUPACdimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1N(C)Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C21H23NO5/c1-22(14-15-9-11-17(25-2)12-10-15)19-8-6-5-7-16(19)13-18(20(23)26-3)21(24)27-4/h5-13H,14H2,1-4H3
InChIKeyXTDHFBFWDRIOLL-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.06
Rot. Bonds7

About dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate

dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate (PubChem CID 135078680) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
PubChem CID135078680
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namedimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1N(C)Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C21H23NO5/c1-22(14-15-9-11-17(25-2)12-10-15)19-8-6-5-7-16(19)13-18(20(23)26-3)21(24)27-4/h5-13H,14H2,1-4H3
InChIKeyXTDHFBFWDRIOLL-UHFFFAOYSA-N
XLogP3.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.06
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'}

Analyze dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate (CID 135078680) is dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccccc1N(C)Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
The InChIKey is XTDHFBFWDRIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-22(14-15-9-11-17(25-2)12-10-15)19-8-6-5-7-16(19)13-18(20(23)26-3)21(24)27-4/h5-13H,14H2,1-4H3.
What are the key properties of dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate?
dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate has a molecular weight of 369.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 135078680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).