[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium

C19H23ClNO4+ — CID 171849146

IUPAC[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
SMILESC#CC(=O)N(c1ccc(OC(C)(C)C)c(Cl)c1)C1(C(=O)[OH2+])CCCC1
InChIInChI=1S/C19H22ClNO4/c1-5-16(22)21(19(17(23)24)10-6-7-11-19)13-8-9-15(14(20)12-13)25-18(2,3)4/h1,8-9,12H,6-7,10-11H2,2-4H3,(H,23,24)/p+1
InChIKeyCLRFWAHUTDXGRW-UHFFFAOYSA-O
MW364.85 g/mol
LogP3.05
Rot. Bonds4

About [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium

[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium (PubChem CID 171849146) has the molecular formula C19H23ClNO4+ and a molecular weight of 364.85 g/mol. Its IUPAC name is [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium.

Molecular Properties

Compound Name[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
PubChem CID171849146
Molecular FormulaC19H23ClNO4+
Molecular Weight364.85 g/mol
Exact Mass364.13
IUPAC Name[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
SMILESC#CC(=O)N(c1ccc(OC(C)(C)C)c(Cl)c1)C1(C(=O)[OH2+])CCCC1
InChIInChI=1S/C19H22ClNO4/c1-5-16(22)21(19(17(23)24)10-6-7-11-19)13-8-9-15(14(20)12-13)25-18(2,3)4/h1,8-9,12H,6-7,10-11H2,2-4H3,(H,23,24)/p+1
InChIKeyCLRFWAHUTDXGRW-UHFFFAOYSA-O
XLogP3.05
TPSA69.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium?
The IUPAC name of [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium (CID 171849146) is [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium.
What is the SMILES notation for [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium?
The canonical SMILES for [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium is C#CC(=O)N(c1ccc(OC(C)(C)C)c(Cl)c1)C1(C(=O)[OH2+])CCCC1.
What is the InChIKey of [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium?
The InChIKey is CLRFWAHUTDXGRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClNO4/c1-5-16(22)21(19(17(23)24)10-6-7-11-19)13-8-9-15(14(20)12-13)25-18(2,3)4/h1,8-9,12H,6-7,10-11H2,2-4H3,(H,23,24)/p+1.
What are the key properties of [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium?
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium has a molecular weight of 364.85 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium is sourced from PubChem (CID 171849146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).