dimethyl 2-[anilino(phenyl)methyl]propanedioate

C18H19NO4 — CID 3385833

IUPACdimethyl 2-[anilino(phenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)15(18(21)23-2)16(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3
InChIKeyHCCNVGFTNVAUFO-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.80
Rot. Bonds6

About dimethyl 2-[anilino(phenyl)methyl]propanedioate

dimethyl 2-[anilino(phenyl)methyl]propanedioate (PubChem CID 3385833) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 2-[anilino(phenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[anilino(phenyl)methyl]propanedioate
PubChem CID3385833
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedimethyl 2-[anilino(phenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)15(18(21)23-2)16(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3
InChIKeyHCCNVGFTNVAUFO-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[anilino(phenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[anilino(phenyl)methyl]propanedioate (CID 3385833) is dimethyl 2-[anilino(phenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[anilino(phenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[anilino(phenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[anilino(phenyl)methyl]propanedioate?
The InChIKey is HCCNVGFTNVAUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)15(18(21)23-2)16(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3.
What are the key properties of dimethyl 2-[anilino(phenyl)methyl]propanedioate?
dimethyl 2-[anilino(phenyl)methyl]propanedioate has a molecular weight of 313.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[anilino(phenyl)methyl]propanedioate is sourced from PubChem (CID 3385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).