2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride

C29H29F2N3O2 — CID 145199552

IUPAC2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC)c2ccc(F)cc2)c2ccc(OCCNC/C=C/C=O)cc2)ccc1N
InChIInChI=1S/C29H29F2N3O2/c1-2-25(20-5-10-23(30)11-6-20)28(22-9-14-27(32)26(19-22)29(31)33)21-7-12-24(13-8-21)36-18-16-34-15-3-4-17-35/h3-14,17,19,33-34H,2,15-16,18,32H2,1H3/b4-3+,28-25+,33-29-
InChIKeyIFPJCDGCOYCFJT-VOCWBFBWSA-N
MW489.57 g/mol
LogP5.80
Rot. Bonds12

About 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride

2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 145199552) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
PubChem CID145199552
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC)c2ccc(F)cc2)c2ccc(OCCNC/C=C/C=O)cc2)ccc1N
InChIInChI=1S/C29H29F2N3O2/c1-2-25(20-5-10-23(30)11-6-20)28(22-9-14-27(32)26(19-22)29(31)33)21-7-12-24(13-8-21)36-18-16-34-15-3-4-17-35/h3-14,17,19,33-34H,2,15-16,18,32H2,1H3/b4-3+,28-25+,33-29-
InChIKeyIFPJCDGCOYCFJT-VOCWBFBWSA-N
XLogP5.80
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(E)-1-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]amino]ethoxy]phenyl]-2-pyridin-2-ylbut-1-enyl]benzenecarboximidoyl fluoride;molecular hydrogen
CID 145199948
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 145199676
(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 145199935
2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 134555784
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
(E)-N,N-dimethyl-4-[2-[4-[(Z)-1-phenyl-2-(4-propan-2-ylphenyl)but-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199754
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide
CID 134519365
2-amino-5-[(Z)-1-[6-(butylaminomethyl)-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 134555742

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
The IUPAC name of 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride (CID 145199552) is 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride.
What is the SMILES notation for 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
The canonical SMILES for 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC)c2ccc(F)cc2)c2ccc(OCCNC/C=C/C=O)cc2)ccc1N.
What is the InChIKey of 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
The InChIKey is IFPJCDGCOYCFJT-VOCWBFBWSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c1-2-25(20-5-10-23(30)11-6-20)28(22-9-14-27(32)26(19-22)29(31)33)21-7-12-24(13-8-21)36-18-16-34-15-3-4-17-35/h3-14,17,19,33-34H,2,15-16,18,32H2,1H3/b4-3+,28-25+,33-29-.
What are the key properties of 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 489.57 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(E)-2-(4-fluorophenyl)-1-[4-[2-[[(E)-4-oxobut-2-enyl]amino]ethoxy]phenyl]but-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).