ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate

C29H47NO2 — CID 57184227

IUPACethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
SMILESCCCCCCCCC=CCCCCCCCCNc1ccc(C=CC(=O)OCC)cc1
InChIInChI=1S/C29H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-30-28-23-20-27(21-24-28)22-25-29(31)32-4-2/h11-12,20-25,30H,3-10,13-19,26H2,1-2H3
InChIKeyFIHTYRKAWDNCMX-UHFFFAOYSA-N
MW441.70 g/mol
LogP8.71
Rot. Bonds20

About ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate

ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate (PubChem CID 57184227) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
PubChem CID57184227
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Nameethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
SMILESCCCCCCCCC=CCCCCCCCCNc1ccc(C=CC(=O)OCC)cc1
InChIInChI=1S/C29H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-30-28-23-20-27(21-24-28)22-25-29(31)32-4-2/h11-12,20-25,30H,3-10,13-19,26H2,1-2H3
InChIKeyFIHTYRKAWDNCMX-UHFFFAOYSA-N
XLogP8.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 58.71
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 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478
ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
CID 54246822
ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
CID 57106401
4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
CID 70543846
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-[4-[14-(4-phenylmethoxyphenyl)tetradecylamino]phenyl]prop-2-enoate
CID 57315143
ethyl 3-[4-(5-phenylhex-3-enylamino)phenyl]prop-2-enoate
CID 57024577
ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate
CID 11200896
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate (CID 57184227) is ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate is CCCCCCCCC=CCCCCCCCCNc1ccc(C=CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate?
The InChIKey is FIHTYRKAWDNCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-30-28-23-20-27(21-24-28)22-25-29(31)32-4-2/h11-12,20-25,30H,3-10,13-19,26H2,1-2H3.
What are the key properties of ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate?
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate has a molecular weight of 441.70 g/mol, XLogP of 8.71, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 57184227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).