4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid

C20H20FN3O5 — CID 154679571

IUPAC4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
SMILES[H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)O)cc1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C20H20FN3O5/c1-28-6-7-29-18-10-16(23)13(8-14(18)21)19(24)17(25)9-15(22)11-2-4-12(5-3-11)20(26)27/h2-5,8-10,24H,6-7,22-23H2,1H3,(H,26,27)/b15-9-,24-19-
InChIKeyNGYGUQHDTDSRCW-SEAYAEHLSA-N
MW401.39 g/mol
LogP2.07
Rot. Bonds9

About 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid

4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid (PubChem CID 154679571) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
PubChem CID154679571
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
SMILES[H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)O)cc1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C20H20FN3O5/c1-28-6-7-29-18-10-16(23)13(8-14(18)21)19(24)17(25)9-15(22)11-2-4-12(5-3-11)20(26)27/h2-5,8-10,24H,6-7,22-23H2,1H3,(H,26,27)/b15-9-,24-19-
InChIKeyNGYGUQHDTDSRCW-SEAYAEHLSA-N
XLogP2.07
TPSA148.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one
CID 154679540
ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate
CID 154679847
4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
CID 154679597
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
CID 154679712
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
CID 154679460
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
CID 139517174
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 104562366
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid (CID 154679571) is 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid is [H]/N=C(\C(=O)/C=C(\N)c1ccc(C(=O)O)cc1)c1cc(F)c(OCCOC)cc1N.
What is the InChIKey of 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid?
The InChIKey is NGYGUQHDTDSRCW-SEAYAEHLSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-28-6-7-29-18-10-16(23)13(8-14(18)21)19(24)17(25)9-15(22)11-2-4-12(5-3-11)20(26)27/h2-5,8-10,24H,6-7,22-23H2,1H3,(H,26,27)/b15-9-,24-19-.
What are the key properties of 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid?
4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid has a molecular weight of 401.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid is sourced from PubChem (CID 154679571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).