(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid

C17H19F2NO3 — CID 120692958

IUPAC(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1(c2ccc(F)cc2F)CCC1)C(=O)O
InChIInChI=1S/C17H19F2NO3/c1-2-3-5-14(15(21)22)20-16(23)17(8-4-9-17)12-7-6-11(18)10-13(12)19/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,20,23)(H,21,22)/b3-2+
InChIKeyKBBHYONSGWFKIP-NSCUHMNNSA-N
MW323.34 g/mol
LogP2.92
Rot. Bonds6

About (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid

(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid (PubChem CID 120692958) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid
PubChem CID120692958
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1(c2ccc(F)cc2F)CCC1)C(=O)O
InChIInChI=1S/C17H19F2NO3/c1-2-3-5-14(15(21)22)20-16(23)17(8-4-9-17)12-7-6-11(18)10-13(12)19/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,20,23)(H,21,22)/b3-2+
InChIKeyKBBHYONSGWFKIP-NSCUHMNNSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid (CID 120692958) is (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1(c2ccc(F)cc2F)CCC1)C(=O)O.
What is the InChIKey of (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid?
The InChIKey is KBBHYONSGWFKIP-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-2-3-5-14(15(21)22)20-16(23)17(8-4-9-17)12-7-6-11(18)10-13(12)19/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,20,23)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).