diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate

C15H19NO5 — CID 21235052

IUPACdiethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)Nc1cccc(O)c1
InChIInChI=1S/C15H19NO5/c1-4-20-14(18)13(15(19)21-5-2)10(3)16-11-7-6-8-12(17)9-11/h6-9,16-17H,4-5H2,1-3H3
InChIKeyVCZVZANEDLEMSP-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.20
Rot. Bonds6

About diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate

diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate (PubChem CID 21235052) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate
PubChem CID21235052
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namediethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)Nc1cccc(O)c1
InChIInChI=1S/C15H19NO5/c1-4-20-14(18)13(15(19)21-5-2)10(3)16-11-7-6-8-12(17)9-11/h6-9,16-17H,4-5H2,1-3H3
InChIKeyVCZVZANEDLEMSP-UHFFFAOYSA-N
XLogP2.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
2-ethoxy-N-(3-hydroxyphenyl)acetamide
CID 28780663
benzene-1,3-diol;ethyl acetate
CID 175540003
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
1-amino-3-(3-hydroxyphenyl)urea
CID 23273555
diethyl 2-[(3-hydroxyanilino)methyl]propanedioate
CID 71327105
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
2-(butan-2-ylamino)-N-(3-hydroxyphenyl)acetamide
CID 61166125
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
N-[4-[(3-hydroxyphenyl)carbamoylamino]phenyl]acetamide
CID 108895676
N-(3-hydroxyphenyl)-N'-(3-methylphenyl)oxamide
CID 10445826

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate?
The IUPAC name of diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate (CID 21235052) is diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate?
The canonical SMILES for diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)Nc1cccc(O)c1.
What is the InChIKey of diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate?
The InChIKey is VCZVZANEDLEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-20-14(18)13(15(19)21-5-2)10(3)16-11-7-6-8-12(17)9-11/h6-9,16-17H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate?
diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate has a molecular weight of 293.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate is sourced from PubChem (CID 21235052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).