[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

C23H24ClNO4 — CID 7434436

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H24ClNO4/c1-22(2,3)20(27)25-18-10-4-15(5-11-18)19(26)14-29-21(28)23(12-13-23)16-6-8-17(24)9-7-16/h4-11H,12-14H2,1-3H3,(H,25,27)
InChIKeyZKQGDPNDRGWMLM-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.78
Rot. Bonds6

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 7434436) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID7434436
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H24ClNO4/c1-22(2,3)20(27)25-18-10-4-15(5-11-18)19(26)14-29-21(28)23(12-13-23)16-6-8-17(24)9-7-16/h4-11H,12-14H2,1-3H3,(H,25,27)
InChIKeyZKQGDPNDRGWMLM-UHFFFAOYSA-N
XLogP4.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 7434436) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is ZKQGDPNDRGWMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-22(2,3)20(27)25-18-10-4-15(5-11-18)19(26)14-29-21(28)23(12-13-23)16-6-8-17(24)9-7-16/h4-11H,12-14H2,1-3H3,(H,25,27).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 413.90 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 7434436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).