3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid

C15H19FN2O3 — CID 139517174

IUPAC3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
SMILES[H]/N=C(C)/C(CCCOc1cc(C(=O)O)ccc1F)=C(/C)N
InChIInChI=1S/C15H19FN2O3/c1-9(17)12(10(2)18)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8,17H,3-4,7,18H2,1-2H3,(H,19,20)/b12-10-,17-9+
InChIKeyJYMKWDKPCUHKGX-KDIGXJNUSA-N
MW294.33 g/mol
LogP2.96
Rot. Bonds7

About 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid

3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid (PubChem CID 139517174) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
PubChem CID139517174
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
SMILES[H]/N=C(C)/C(CCCOc1cc(C(=O)O)ccc1F)=C(/C)N
InChIInChI=1S/C15H19FN2O3/c1-9(17)12(10(2)18)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8,17H,3-4,7,18H2,1-2H3,(H,19,20)/b12-10-,17-9+
InChIKeyJYMKWDKPCUHKGX-KDIGXJNUSA-N
XLogP2.96
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 64853456
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 118886548
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 158631534
3-(2,5-difluorophenoxy)propanimidamide
CID 63269341
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643
2-amino-6-(2,5-difluorophenoxy)-2-methylhexanamide
CID 63269718
4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
CID 154679571
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid?
The IUPAC name of 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid (CID 139517174) is 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid is [H]/N=C(C)/C(CCCOc1cc(C(=O)O)ccc1F)=C(/C)N.
What is the InChIKey of 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid?
The InChIKey is JYMKWDKPCUHKGX-KDIGXJNUSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9(17)12(10(2)18)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8,17H,3-4,7,18H2,1-2H3,(H,19,20)/b12-10-,17-9+.
What are the key properties of 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid?
3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 139517174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).