ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate

C22H25NO3 — CID 68544553

IUPACethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1cccc(O)c1CC=C(C)C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-26-22(25)15-20(17-9-6-5-7-10-17)23-19-11-8-12-21(24)18(19)14-13-16(2)3/h5-13,15,23-24H,4,14H2,1-3H3/b20-15+
InChIKeyMLIHWPBAAGGRFL-HMMYKYKNSA-N
MW351.45 g/mol
LogP4.92
Rot. Bonds7

About ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate

ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate (PubChem CID 68544553) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate
PubChem CID68544553
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1cccc(O)c1CC=C(C)C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-26-22(25)15-20(17-9-6-5-7-10-17)23-19-11-8-12-21(24)18(19)14-13-16(2)3/h5-13,15,23-24H,4,14H2,1-3H3/b20-15+
InChIKeyMLIHWPBAAGGRFL-HMMYKYKNSA-N
XLogP4.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164679544
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate
CID 66486835
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate
CID 161033990

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate (CID 68544553) is ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate is CCOC(=O)/C=C(/Nc1cccc(O)c1CC=C(C)C)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate?
The InChIKey is MLIHWPBAAGGRFL-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-26-22(25)15-20(17-9-6-5-7-10-17)23-19-11-8-12-21(24)18(19)14-13-16(2)3/h5-13,15,23-24H,4,14H2,1-3H3/b20-15+.
What are the key properties of ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate?
ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate is sourced from PubChem (CID 68544553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).