(E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide

C27H27ClN2O2 — CID 23653547

IUPAC(E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide
SMILESCC1=C(/C=C/C(=O)Nc2cccc3cnccc23)C(C)(C)CCC1Oc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O2/c1-18-23(27(2,3)15-13-25(18)32-21-9-7-20(28)8-10-21)11-12-26(31)30-24-6-4-5-19-17-29-16-14-22(19)24/h4-12,14,16-17,25H,13,15H2,1-3H3,(H,30,31)/b12-11+
InChIKeyISCMXLPWQHBMDT-VAWYXSNFSA-N
MW446.98 g/mol
LogP6.97
Rot. Bonds5

About (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide

(E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide (PubChem CID 23653547) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide
PubChem CID23653547
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name(E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide
SMILESCC1=C(/C=C/C(=O)Nc2cccc3cnccc23)C(C)(C)CCC1Oc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O2/c1-18-23(27(2,3)15-13-25(18)32-21-9-7-20(28)8-10-21)11-12-26(31)30-24-6-4-5-19-17-29-16-14-22(19)24/h4-12,14,16-17,25H,13,15H2,1-3H3,(H,30,31)/b12-11+
InChIKeyISCMXLPWQHBMDT-VAWYXSNFSA-N
XLogP6.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide (CID 23653547) is (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide is CC1=C(/C=C/C(=O)Nc2cccc3cnccc23)C(C)(C)CCC1Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide?
The InChIKey is ISCMXLPWQHBMDT-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-18-23(27(2,3)15-13-25(18)32-21-9-7-20(28)8-10-21)11-12-26(31)30-24-6-4-5-19-17-29-16-14-22(19)24/h4-12,14,16-17,25H,13,15H2,1-3H3,(H,30,31)/b12-11+.
What are the key properties of (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide?
(E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide has a molecular weight of 446.98 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenoxy)-2,6,6-trimethylcyclohexen-1-yl]-N-isoquinolin-5-ylprop-2-enamide is sourced from PubChem (CID 23653547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).