ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate

C18H17NO4 — CID 46496937

IUPACethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccc(O)cc1)Nc1ccccc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)16(19-14-6-4-3-5-7-14)12-17(21)13-8-10-15(20)11-9-13/h3-12,19-20H,2H2,1H3/b16-12-
InChIKeyLVIIZFHIVCCVIK-VBKFSLOCSA-N
MW311.34 g/mol
LogP3.13
Rot. Bonds6

About ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate

ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate (PubChem CID 46496937) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
PubChem CID46496937
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccc(O)cc1)Nc1ccccc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(22)16(19-14-6-4-3-5-7-14)12-17(21)13-8-10-15(20)11-9-13/h3-12,19-20H,2H2,1H3/b16-12-
InChIKeyLVIIZFHIVCCVIK-VBKFSLOCSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate (CID 46496937) is ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate is CCOC(=O)/C(=C/C(=O)c1ccc(O)cc1)Nc1ccccc1.
What is the InChIKey of ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate?
The InChIKey is LVIIZFHIVCCVIK-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-18(22)16(19-14-6-4-3-5-7-14)12-17(21)13-8-10-15(20)11-9-13/h3-12,19-20H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate?
ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 46496937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).