dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate

C21H23NO6 — CID 11760819

IUPACdimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
SMILESCOC(=O)c1ccc(NC(c2ccc(C)cc2)C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C21H23NO6/c1-13-5-7-14(8-6-13)18(17(20(24)27-3)21(25)28-4)22-16-11-9-15(10-12-16)19(23)26-2/h5-12,17-18,22H,1-4H3
InChIKeyKJGBTKWTRDWADL-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.90
Rot. Bonds7

About dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate

dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate (PubChem CID 11760819) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
PubChem CID11760819
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namedimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
SMILESCOC(=O)c1ccc(NC(c2ccc(C)cc2)C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C21H23NO6/c1-13-5-7-14(8-6-13)18(17(20(24)27-3)21(25)28-4)22-16-11-9-15(10-12-16)19(23)26-2/h5-12,17-18,22H,1-4H3
InChIKeyKJGBTKWTRDWADL-UHFFFAOYSA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
CID 101418575
methyl 4-[cyano-(4-methylanilino)methyl]benzoate
CID 60987647
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
methyl (2R,3S)-2-acetamido-3-(4-methoxyanilino)-3-(4-methylphenyl)propanoate
CID 102495983
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate (CID 11760819) is dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate is COC(=O)c1ccc(NC(c2ccc(C)cc2)C(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate?
The InChIKey is KJGBTKWTRDWADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13-5-7-14(8-6-13)18(17(20(24)27-3)21(25)28-4)22-16-11-9-15(10-12-16)19(23)26-2/h5-12,17-18,22H,1-4H3.
What are the key properties of dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate?
dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate has a molecular weight of 385.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate is sourced from PubChem (CID 11760819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).