(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride

C24H27Cl2NO3 — CID 6434993

IUPAC(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride
SMILESCOc1ccc(/C(=C\c2ccc(Cl)cc2)C(=O)OC2CC3CCC(C2)[NH+]3C)cc1.[Cl-]
InChIInChI=1S/C24H26ClNO3.ClH/c1-26-19-9-10-20(26)15-22(14-19)29-24(27)23(13-16-3-7-18(25)8-4-16)17-5-11-21(28-2)12-6-17;/h3-8,11-13,19-20,22H,9-10,14-15H2,1-2H3;1H/b23-13+;
InChIKeyLICYFKWVZVSLBN-PUZWSPMBSA-N
MW448.39 g/mol
LogP0.64
Rot. Bonds5

About (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride

(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride (PubChem CID 6434993) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride.

Molecular Properties

Compound Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride
PubChem CID6434993
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride
SMILESCOc1ccc(/C(=C\c2ccc(Cl)cc2)C(=O)OC2CC3CCC(C2)[NH+]3C)cc1.[Cl-]
InChIInChI=1S/C24H26ClNO3.ClH/c1-26-19-9-10-20(26)15-22(14-19)29-24(27)23(13-16-3-7-18(25)8-4-16)17-5-11-21(28-2)12-6-17;/h3-8,11-13,19-20,22H,9-10,14-15H2,1-2H3;1H/b23-13+;
InChIKeyLICYFKWVZVSLBN-PUZWSPMBSA-N
XLogP0.64
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride
CID 6432634
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
CID 20840882
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
CID 20838551
(E)-2,3-bis(4-methoxyphenyl)prop-2-enamide
CID 11358044
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
CID 20838560
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24958182
(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788230

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride?
The IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride (CID 6434993) is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride.
What is the SMILES notation for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride?
The canonical SMILES for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride is COc1ccc(/C(=C\c2ccc(Cl)cc2)C(=O)OC2CC3CCC(C2)[NH+]3C)cc1.[Cl-].
What is the InChIKey of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride?
The InChIKey is LICYFKWVZVSLBN-PUZWSPMBSA-N. The full InChI is InChI=1S/C24H26ClNO3.ClH/c1-26-19-9-10-20(26)15-22(14-19)29-24(27)23(13-16-3-7-18(25)8-4-16)17-5-11-21(28-2)12-6-17;/h3-8,11-13,19-20,22H,9-10,14-15H2,1-2H3;1H/b23-13+;.
What are the key properties of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride?
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride has a molecular weight of 448.39 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride is sourced from PubChem (CID 6434993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).