(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid

C18H24FNO2 — CID 18466755

IUPAC(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid
SMILESC/C(=C(\F)C(=O)O)c1ccc2c(c1)CCCCCN2C(C)C
InChIInChI=1S/C18H24FNO2/c1-12(2)20-10-6-4-5-7-15-11-14(8-9-16(15)20)13(3)17(19)18(21)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,22)/b17-13+
InChIKeyZAFOGSOXUSSVPY-GHRIWEEISA-N
MW305.39 g/mol
LogP4.41
Rot. Bonds3

About (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid

(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid (PubChem CID 18466755) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid
PubChem CID18466755
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid
SMILESC/C(=C(\F)C(=O)O)c1ccc2c(c1)CCCCCN2C(C)C
InChIInChI=1S/C18H24FNO2/c1-12(2)20-10-6-4-5-7-15-11-14(8-9-16(15)20)13(3)17(19)18(21)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,22)/b17-13+
InChIKeyZAFOGSOXUSSVPY-GHRIWEEISA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid (CID 18466755) is (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid is C/C(=C(\F)C(=O)O)c1ccc2c(c1)CCCCCN2C(C)C.
What is the InChIKey of (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid?
The InChIKey is ZAFOGSOXUSSVPY-GHRIWEEISA-N. The full InChI is InChI=1S/C18H24FNO2/c1-12(2)20-10-6-4-5-7-15-11-14(8-9-16(15)20)13(3)17(19)18(21)22/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,22)/b17-13+.
What are the key properties of (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid?
(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid has a molecular weight of 305.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid is sourced from PubChem (CID 18466755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).