ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate

C28H35NO2 — CID 11200896

IUPACethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate
SMILESCCCCCCCCC#Cc1ccc(CNc2ccc(/C=C/C(=O)OCC)cc2)cc1
InChIInChI=1S/C28H35NO2/c1-3-5-6-7-8-9-10-11-12-24-13-15-26(16-14-24)23-29-27-20-17-25(18-21-27)19-22-28(30)31-4-2/h13-22,29H,3-10,23H2,1-2H3/b22-19+
InChIKeyRTKMXJLTBGEIEU-ZBJSNUHESA-N
MW417.59 g/mol
LogP6.98
Rot. Bonds12

About ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate (PubChem CID 11200896) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate
PubChem CID11200896
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Nameethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate
SMILESCCCCCCCCC#Cc1ccc(CNc2ccc(/C=C/C(=O)OCC)cc2)cc1
InChIInChI=1S/C28H35NO2/c1-3-5-6-7-8-9-10-11-12-24-13-15-26(16-14-24)23-29-27-20-17-25(18-21-27)19-22-28(30)31-4-2/h13-22,29H,3-10,23H2,1-2H3/b22-19+
InChIKeyRTKMXJLTBGEIEU-ZBJSNUHESA-N
XLogP6.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478
2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
CID 134497677
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate
CID 72524579
ethyl 3-[4-[14-(4-phenylmethoxyphenyl)tetradecylamino]phenyl]prop-2-enoate
CID 57315143

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate (CID 11200896) is ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate is CCCCCCCCC#Cc1ccc(CNc2ccc(/C=C/C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is RTKMXJLTBGEIEU-ZBJSNUHESA-N. The full InChI is InChI=1S/C28H35NO2/c1-3-5-6-7-8-9-10-11-12-24-13-15-26(16-14-24)23-29-27-20-17-25(18-21-27)19-22-28(30)31-4-2/h13-22,29H,3-10,23H2,1-2H3/b22-19+.
What are the key properties of ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 417.59 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 11200896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).