(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid

C23H30FNO2 — CID 18466776

IUPAC(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)c1ccc2c(c1)CCCCCN2C(C)C)=C\C(=O)O
InChIInChI=1S/C23H30FNO2/c1-16(2)25-13-7-5-6-8-20-15-19(10-12-22(20)25)18(4)21(24)11-9-17(3)14-23(26)27/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/b11-9+,17-14+,21-18+
InChIKeyWUXAMAMOORLNJS-BBUSRXFFSA-N
MW371.50 g/mol
LogP5.92
Rot. Bonds5

About (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid

(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid (PubChem CID 18466776) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid
PubChem CID18466776
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)c1ccc2c(c1)CCCCCN2C(C)C)=C\C(=O)O
InChIInChI=1S/C23H30FNO2/c1-16(2)25-13-7-5-6-8-20-15-19(10-12-22(20)25)18(4)21(24)11-9-17(3)14-23(26)27/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/b11-9+,17-14+,21-18+
InChIKeyWUXAMAMOORLNJS-BBUSRXFFSA-N
XLogP5.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.92
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid (CID 18466776) is (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid is CC(/C=C/C(F)=C(/C)c1ccc2c(c1)CCCCCN2C(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid?
The InChIKey is WUXAMAMOORLNJS-BBUSRXFFSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-16(2)25-13-7-5-6-8-20-15-19(10-12-22(20)25)18(4)21(24)11-9-17(3)14-23(26)27/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/b11-9+,17-14+,21-18+.
What are the key properties of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid?
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid has a molecular weight of 371.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 18466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).