[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate

C19H27Cl2NO4 — CID 165141631

IUPAC[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)NC(C)(COC(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H27Cl2NO4/c1-17(2,3)15(23)25-11-19(7,22-16(24)26-18(4,5)6)12-8-9-13(20)14(21)10-12/h8-10H,11H2,1-7H3,(H,22,24)
InChIKeyZJQLKNHEVLSPJY-UHFFFAOYSA-N
MW404.33 g/mol
LogP5.32
Rot. Bonds4

About [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate

[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 165141631) has the molecular formula C19H27Cl2NO4 and a molecular weight of 404.33 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
PubChem CID165141631
Molecular FormulaC19H27Cl2NO4
Molecular Weight404.33 g/mol
Exact Mass403.13
IUPAC Name[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)NC(C)(COC(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H27Cl2NO4/c1-17(2,3)15(23)25-11-19(7,22-16(24)26-18(4,5)6)12-8-9-13(20)14(21)10-12/h8-10H,11H2,1-7H3,(H,22,24)
InChIKeyZJQLKNHEVLSPJY-UHFFFAOYSA-N
XLogP5.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate (CID 165141631) is [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate is CC(C)(C)OC(=O)NC(C)(COC(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is ZJQLKNHEVLSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO4/c1-17(2,3)15(23)25-11-19(7,22-16(24)26-18(4,5)6)12-8-9-13(20)14(21)10-12/h8-10H,11H2,1-7H3,(H,22,24).
What are the key properties of [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?
[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 404.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 165141631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).