ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate

C28H27NO4 — CID 139035919

IUPACethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=O)OCC)cc2)cc1
InChIInChI=1S/C28H27NO4/c1-3-32-27(30)20-14-22-10-16-25(17-11-22)29(24-8-6-5-7-9-24)26-18-12-23(13-19-26)15-21-28(31)33-4-2/h5-21H,3-4H2,1-2H3
InChIKeySLZAXYZPVASYFN-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.31
Rot. Bonds9

About ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate

ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate (PubChem CID 139035919) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
PubChem CID139035919
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Nameethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=O)OCC)cc2)cc1
InChIInChI=1S/C28H27NO4/c1-3-32-27(30)20-14-22-10-16-25(17-11-22)29(24-8-6-5-7-9-24)26-18-12-23(13-19-26)15-21-28(31)33-4-2/h5-21H,3-4H2,1-2H3
InChIKeySLZAXYZPVASYFN-UHFFFAOYSA-N
XLogP6.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
CID 30640089
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate
CID 22113148
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate (CID 139035919) is ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N(c2ccccc2)c2ccc(C=CC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate?
The InChIKey is SLZAXYZPVASYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-32-27(30)20-14-22-10-16-25(17-11-22)29(24-8-6-5-7-9-24)26-18-12-23(13-19-26)15-21-28(31)33-4-2/h5-21H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate?
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate has a molecular weight of 441.53 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate is sourced from PubChem (CID 139035919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).