1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate

C22H27Cl5N2O3 — CID 20556427

IUPAC1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(Cl)C(Cl)Cl)C1CCCCCC1N(C(=O)CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C22H27Cl5N2O3/c1-2-14-28(22(31)32-21(27)20(25)26)17-6-4-3-5-7-18(17)29(19(30)12-13-23)16-10-8-15(24)9-11-16/h2,8-11,17-18,20-21H,1,3-7,12-14H2
InChIKeySNDUTHQVHAXZFV-UHFFFAOYSA-N
MW544.73 g/mol
LogP7.00
Rot. Bonds9

About 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate

1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate (PubChem CID 20556427) has the molecular formula C22H27Cl5N2O3 and a molecular weight of 544.73 g/mol. Its IUPAC name is 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate
PubChem CID20556427
Molecular FormulaC22H27Cl5N2O3
Molecular Weight544.73 g/mol
Exact Mass542.05
IUPAC Name1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(Cl)C(Cl)Cl)C1CCCCCC1N(C(=O)CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C22H27Cl5N2O3/c1-2-14-28(22(31)32-21(27)20(25)26)17-6-4-3-5-7-18(17)29(19(30)12-13-23)16-10-8-15(24)9-11-16/h2,8-11,17-18,20-21H,1,3-7,12-14H2
InChIKeySNDUTHQVHAXZFV-UHFFFAOYSA-N
XLogP7.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate?
The IUPAC name of 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate (CID 20556427) is 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate?
The canonical SMILES for 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(Cl)C(Cl)Cl)C1CCCCCC1N(C(=O)CCCl)c1ccc(Cl)cc1.
What is the InChIKey of 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate?
The InChIKey is SNDUTHQVHAXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl5N2O3/c1-2-14-28(22(31)32-21(27)20(25)26)17-6-4-3-5-7-18(17)29(19(30)12-13-23)16-10-8-15(24)9-11-16/h2,8-11,17-18,20-21H,1,3-7,12-14H2.
What are the key properties of 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate?
1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate has a molecular weight of 544.73 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 20556427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).