ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate

C18H19NO3 — CID 54687376

IUPACethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-3-22-18(21)17(14(2)20)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,20H,3H2,1-2H3/b17-14-
InChIKeyUHRNAWDTBMMVRR-VKAVYKQESA-N
MW297.35 g/mol
LogP4.18
Rot. Bonds5

About ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate

ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate (PubChem CID 54687376) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
PubChem CID54687376
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-3-22-18(21)17(14(2)20)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,20H,3H2,1-2H3/b17-14-
InChIKeyUHRNAWDTBMMVRR-VKAVYKQESA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-ethoxy-1,1-diphenylurea
CID 162373128
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CID 135072806
1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate
CID 140981950
ethyl 2-oxo-2-phenylacetate
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N-phenylpropanehydrazide
CID 18522904
butane;1,1-diphenylurea
CID 70397101
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate
CID 122216502
ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate (CID 54687376) is ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate is CCOC(=O)/C(=C(\C)O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate?
The InChIKey is UHRNAWDTBMMVRR-VKAVYKQESA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-22-18(21)17(14(2)20)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,20H,3H2,1-2H3/b17-14-.
What are the key properties of ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate?
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate has a molecular weight of 297.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate is sourced from PubChem (CID 54687376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).