methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate

C25H31BrFNO2 — CID 145355756

IUPACmethyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate
SMILESC=C(C(=C\CCC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(F)cc1)/C(Br)=C\C
InChIInChI=1S/C25H31BrFNO2/c1-6-9-11-21(18-22(10-7-2)25(29)30-5)19(4)28(24(26)8-3)17-16-20-12-14-23(27)15-13-20/h7-8,10-15,18H,4,6,9,16-17H2,1-3,5H3/b10-7-,21-11-,22-18+,24-8-
InChIKeyQZKQBZFYXDGOCS-DCAUEWMQSA-N
MW476.43 g/mol
LogP6.84
Rot. Bonds11

About methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate

methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate (PubChem CID 145355756) has the molecular formula C25H31BrFNO2 and a molecular weight of 476.43 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate
PubChem CID145355756
Molecular FormulaC25H31BrFNO2
Molecular Weight476.43 g/mol
Exact Mass475.15
IUPAC Namemethyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate
SMILESC=C(C(=C\CCC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(F)cc1)/C(Br)=C\C
InChIInChI=1S/C25H31BrFNO2/c1-6-9-11-21(18-22(10-7-2)25(29)30-5)19(4)28(24(26)8-3)17-16-20-12-14-23(27)15-13-20/h7-8,10-15,18H,4,6,9,16-17H2,1-3,5H3/b10-7-,21-11-,22-18+,24-8-
InChIKeyQZKQBZFYXDGOCS-DCAUEWMQSA-N
XLogP6.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate with MolForge

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Related Compounds

Methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 660131
methyl 4-(4-fluorophenyl)-1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 826623
dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate
CID 6371650
6-Butyl-4-methoxycarbonyl-2-oxo-1-(2-fluoro-4-iodophenylmethyl)-1,2-dihydropyridine
CID 54512398
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate
CID 58360701
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
Methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360866
methyl 1-[(Z)-1-(4-fluorophenyl)-2-methylbut-1-enyl]-6-methylidenepyridine-3-carboxylate
CID 143868918
methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate
CID 144754828
methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate
CID 145222476
methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 145355656
methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 145355830

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate (CID 145355756) is methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate is C=C(C(=C\CCC)/C=C(\C=C/C)C(=O)OC)N(CCc1ccc(F)cc1)/C(Br)=C\C.
What is the InChIKey of methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate?
The InChIKey is QZKQBZFYXDGOCS-DCAUEWMQSA-N. The full InChI is InChI=1S/C25H31BrFNO2/c1-6-9-11-21(18-22(10-7-2)25(29)30-5)19(4)28(24(26)8-3)17-16-20-12-14-23(27)15-13-20/h7-8,10-15,18H,4,6,9,16-17H2,1-3,5H3/b10-7-,21-11-,22-18+,24-8-.
What are the key properties of methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate?
methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate has a molecular weight of 476.43 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate is sourced from PubChem (CID 145355756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).