[1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate

C17H22ClNO4 — CID 154302794

IUPAC[1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate
SMILESC#CCOCC(COc1cc(C)c(Cl)cc1C(C)C)OC(N)=O
InChIInChI=1S/C17H22ClNO4/c1-5-6-21-9-13(23-17(19)20)10-22-16-7-12(4)15(18)8-14(16)11(2)3/h1,7-8,11,13H,6,9-10H2,2-4H3,(H2,19,20)
InChIKeyHSBVPRYJXRYMNJ-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.26
Rot. Bonds8

About [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate

[1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate (PubChem CID 154302794) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate
PubChem CID154302794
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name[1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate
SMILESC#CCOCC(COc1cc(C)c(Cl)cc1C(C)C)OC(N)=O
InChIInChI=1S/C17H22ClNO4/c1-5-6-21-9-13(23-17(19)20)10-22-16-7-12(4)15(18)8-14(16)11(2)3/h1,7-8,11,13H,6,9-10H2,2-4H3,(H2,19,20)
InChIKeyHSBVPRYJXRYMNJ-UHFFFAOYSA-N
XLogP3.26
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate?
The IUPAC name of [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate (CID 154302794) is [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate.
What is the SMILES notation for [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate?
The canonical SMILES for [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate is C#CCOCC(COc1cc(C)c(Cl)cc1C(C)C)OC(N)=O.
What is the InChIKey of [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate?
The InChIKey is HSBVPRYJXRYMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-5-6-21-9-13(23-17(19)20)10-22-16-7-12(4)15(18)8-14(16)11(2)3/h1,7-8,11,13H,6,9-10H2,2-4H3,(H2,19,20).
What are the key properties of [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate?
[1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate has a molecular weight of 339.82 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-prop-2-ynoxypropan-2-yl] carbamate is sourced from PubChem (CID 154302794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).