ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate

C23H27NO2 — CID 57024577

IUPACethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NCCC=CC(C)c2ccccc2)cc1
InChIInChI=1S/C23H27NO2/c1-3-26-23(25)17-14-20-12-15-22(16-13-20)24-18-8-7-9-19(2)21-10-5-4-6-11-21/h4-7,9-17,19,24H,3,8,18H2,1-2H3
InChIKeyFRUCSNIIXCSVHH-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.42
Rot. Bonds9

About ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate

ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate (PubChem CID 57024577) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate
PubChem CID57024577
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nameethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NCCC=CC(C)c2ccccc2)cc1
InChIInChI=1S/C23H27NO2/c1-3-26-23(25)17-14-20-12-15-22(16-13-20)24-18-8-7-9-19(2)21-10-5-4-6-11-21/h4-7,9-17,19,24H,3,8,18H2,1-2H3
InChIKeyFRUCSNIIXCSVHH-UHFFFAOYSA-N
XLogP5.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
CID 30640089
ethyl 5-phenylhex-3-enoate
CID 71407022
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
CID 57106401
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate (CID 57024577) is ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NCCC=CC(C)c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate?
The InChIKey is FRUCSNIIXCSVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-26-23(25)17-14-20-12-15-22(16-13-20)24-18-8-7-9-19(2)21-10-5-4-6-11-21/h4-7,9-17,19,24H,3,8,18H2,1-2H3.
What are the key properties of ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate?
ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate has a molecular weight of 349.47 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 57024577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).