ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate

C30H35FN4O2 — CID 89146702

IUPACethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate
SMILESC=C/C=C\C(=C)/N=C(\C=C\c1ccc(C2NC(C)=C(c3ccc(NCCOCF)cc3)N2)cc1)OCC
InChIInChI=1S/C30H35FN4O2/c1-5-7-8-22(3)33-28(37-6-2)18-11-24-9-12-26(13-10-24)30-34-23(4)29(35-30)25-14-16-27(17-15-25)32-19-20-36-21-31/h5,7-18,30,32,34-35H,1,3,6,19-21H2,2,4H3/b8-7-,18-11+,33-28-
InChIKeyCDIWGPBPDRWOMP-SCPDVDGGSA-N
MW502.63 g/mol
LogP6.33
Rot. Bonds13

About ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate

ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate (PubChem CID 89146702) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate
PubChem CID89146702
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Nameethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate
SMILESC=C/C=C\C(=C)/N=C(\C=C\c1ccc(C2NC(C)=C(c3ccc(NCCOCF)cc3)N2)cc1)OCC
InChIInChI=1S/C30H35FN4O2/c1-5-7-8-22(3)33-28(37-6-2)18-11-24-9-12-26(13-10-24)30-34-23(4)29(35-30)25-14-16-27(17-15-25)32-19-20-36-21-31/h5,7-18,30,32,34-35H,1,3,6,19-21H2,2,4H3/b8-7-,18-11+,33-28-
InChIKeyCDIWGPBPDRWOMP-SCPDVDGGSA-N
XLogP6.33
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate?
The IUPAC name of ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate (CID 89146702) is ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate.
What is the SMILES notation for ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate?
The canonical SMILES for ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate is C=C/C=C\C(=C)/N=C(\C=C\c1ccc(C2NC(C)=C(c3ccc(NCCOCF)cc3)N2)cc1)OCC.
What is the InChIKey of ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate?
The InChIKey is CDIWGPBPDRWOMP-SCPDVDGGSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-5-7-8-22(3)33-28(37-6-2)18-11-24-9-12-26(13-10-24)30-34-23(4)29(35-30)25-14-16-27(17-15-25)32-19-20-36-21-31/h5,7-18,30,32,34-35H,1,3,6,19-21H2,2,4H3/b8-7-,18-11+,33-28-.
What are the key properties of ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate?
ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate has a molecular weight of 502.63 g/mol, XLogP of 6.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-[4-[2-(fluoromethoxy)ethylamino]phenyl]-5-methyl-2,3-dihydro-1H-imidazol-2-yl]phenyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]prop-2-enimidate is sourced from PubChem (CID 89146702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).