2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate

C20H24Cl3NO3 — CID 10071497

IUPAC2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate
SMILESCCC(=O)[C@@]12CCN(C(=O)OCC(Cl)(Cl)Cl)C[C@]1(C)CCc1ccccc12
InChIInChI=1S/C20H24Cl3NO3/c1-3-16(25)19-10-11-24(17(26)27-13-20(21,22)23)12-18(19,2)9-8-14-6-4-5-7-15(14)19/h4-7H,3,8-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyHRVDWBDHFGFWRD-OALUTQOASA-N
MW432.78 g/mol
LogP5.07
Rot. Bonds3

About 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate

2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate (PubChem CID 10071497) has the molecular formula C20H24Cl3NO3 and a molecular weight of 432.78 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate
PubChem CID10071497
Molecular FormulaC20H24Cl3NO3
Molecular Weight432.78 g/mol
Exact Mass431.08
IUPAC Name2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate
SMILESCCC(=O)[C@@]12CCN(C(=O)OCC(Cl)(Cl)Cl)C[C@]1(C)CCc1ccccc12
InChIInChI=1S/C20H24Cl3NO3/c1-3-16(25)19-10-11-24(17(26)27-13-20(21,22)23)12-18(19,2)9-8-14-6-4-5-7-15(14)19/h4-7H,3,8-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyHRVDWBDHFGFWRD-OALUTQOASA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate (CID 10071497) is 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate is CCC(=O)[C@@]12CCN(C(=O)OCC(Cl)(Cl)Cl)C[C@]1(C)CCc1ccccc12.
What is the InChIKey of 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate?
The InChIKey is HRVDWBDHFGFWRD-OALUTQOASA-N. The full InChI is InChI=1S/C20H24Cl3NO3/c1-3-16(25)19-10-11-24(17(26)27-13-20(21,22)23)12-18(19,2)9-8-14-6-4-5-7-15(14)19/h4-7H,3,8-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate?
2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate has a molecular weight of 432.78 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (4aR,10bR)-4a-methyl-10b-propanoyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline-3-carboxylate is sourced from PubChem (CID 10071497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).