2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid

C23H26FNO2 — CID 123510633

IUPAC2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid
SMILESC=CN(C(=CCCCC)C(=O)O)C(C)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C23H26FNO2/c1-4-6-7-12-22(23(26)27)25(5-2)17(3)20-10-8-9-11-21(20)18-13-15-19(24)16-14-18/h5,8-17H,2,4,6-7H2,1,3H3,(H,26,27)
InChIKeyHXNOKLXPFPOUGW-UHFFFAOYSA-N
MW367.46 g/mol
LogP6.16
Rot. Bonds9

About 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid

2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid (PubChem CID 123510633) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid.

Molecular Properties

Compound Name2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid
PubChem CID123510633
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Name2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid
SMILESC=CN(C(=CCCCC)C(=O)O)C(C)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C23H26FNO2/c1-4-6-7-12-22(23(26)27)25(5-2)17(3)20-10-8-9-11-21(20)18-13-15-19(24)16-14-18/h5,8-17H,2,4,6-7H2,1,3H3,(H,26,27)
InChIKeyHXNOKLXPFPOUGW-UHFFFAOYSA-N
XLogP6.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Dibenz(c,f)azocine, 5,6,7,12-tetrahydro-6-methyl-, maleate (1:1)
CID 6444801
Dibenz(c,f)azocine, 6-ethyl-5,6,7,12-tetrahydro-, maleate (1:1)
CID 6444802
Dibenz(c,f)azocine, 5,6,7,12-tetrahydro-6-isopropyl-, maleate (1:1)
CID 6444805
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-methyl-, maleate
CID 6444935
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-ethyl-, maleate
CID 6444936
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CID 20063337
[4-Dimethylamino-4-(3-fluoro-phenyl)-cyclohexylidene]acetic acid
CID 67386283
[4-Dimethylamino-4-(4-fluorophenyl)-cyclohexylidene)-acetic acid
CID 67386288
ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
CID 67690425
2-[(2S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-2H-pyridin-1-yl]acetic acid
CID 69897759

Frequently Asked Questions

What is the IUPAC name of 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid?
The IUPAC name of 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid (CID 123510633) is 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid.
What is the SMILES notation for 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid?
The canonical SMILES for 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid is C=CN(C(=CCCCC)C(=O)O)C(C)c1ccccc1-c1ccc(F)cc1.
What is the InChIKey of 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid?
The InChIKey is HXNOKLXPFPOUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-4-6-7-12-22(23(26)27)25(5-2)17(3)20-10-8-9-11-21(20)18-13-15-19(24)16-14-18/h5,8-17H,2,4,6-7H2,1,3H3,(H,26,27).
What are the key properties of 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid?
2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid has a molecular weight of 367.46 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethenyl-[1-[2-(4-fluorophenyl)phenyl]ethyl]amino]hept-2-enoic acid is sourced from PubChem (CID 123510633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).