1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate

C18H17NO4 — CID 177473997

IUPAC1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate
SMILESCOC(=O)/C(C(=O)Oc1ccccc1)=C(/C)Nc1ccccc1
InChIInChI=1S/C18H17NO4/c1-13(19-14-9-5-3-6-10-14)16(17(20)22-2)18(21)23-15-11-7-4-8-12-15/h3-12,19H,1-2H3/b16-13+
InChIKeyRYUIHUVLDTYJLH-DTQAZKPQSA-N
MW311.34 g/mol
LogP3.15
Rot. Bonds5

About 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate

1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate (PubChem CID 177473997) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate
PubChem CID177473997
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate
SMILESCOC(=O)/C(C(=O)Oc1ccccc1)=C(/C)Nc1ccccc1
InChIInChI=1S/C18H17NO4/c1-13(19-14-9-5-3-6-10-14)16(17(20)22-2)18(21)23-15-11-7-4-8-12-15/h3-12,19H,1-2H3/b16-13+
InChIKeyRYUIHUVLDTYJLH-DTQAZKPQSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
CID 177386870
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methyl (E)-2-(phenylcarbamothioyl)-3-(propylamino)but-2-enoate
CID 135042008
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
2-phenoxy-N-phenylbut-2-enamide
CID 70600024
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820
cobalt;N-phenylacetamide
CID 158689050

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate?
The IUPAC name of 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate (CID 177473997) is 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate is COC(=O)/C(C(=O)Oc1ccccc1)=C(/C)Nc1ccccc1.
What is the InChIKey of 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate?
The InChIKey is RYUIHUVLDTYJLH-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13(19-14-9-5-3-6-10-14)16(17(20)22-2)18(21)23-15-11-7-4-8-12-15/h3-12,19H,1-2H3/b16-13+.
What are the key properties of 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate?
1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate has a molecular weight of 311.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate is sourced from PubChem (CID 177473997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).