(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol

C20H27Cl2N3O2 — CID 46179311

IUPAC(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol
SMILESC/C(COc1cccc(Cl)c1Cl)=C(/C)C[C@H]([C@H](O)C(C)(C)C)n1cncn1
InChIInChI=1S/C20H27Cl2N3O2/c1-13(14(2)10-27-17-8-6-7-15(21)18(17)22)9-16(19(26)20(3,4)5)25-12-23-11-24-25/h6-8,11-12,16,19,26H,9-10H2,1-5H3/b14-13+/t16-,19+/m1/s1
InChIKeyMMUGIHWYVGPNTD-BXWWLFJKSA-N
MW412.36 g/mol
LogP5.34
Rot. Bonds7

About (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol

(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol (PubChem CID 46179311) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol.

Molecular Properties

Compound Name(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol
PubChem CID46179311
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol
SMILESC/C(COc1cccc(Cl)c1Cl)=C(/C)C[C@H]([C@H](O)C(C)(C)C)n1cncn1
InChIInChI=1S/C20H27Cl2N3O2/c1-13(14(2)10-27-17-8-6-7-15(21)18(17)22)9-16(19(26)20(3,4)5)25-12-23-11-24-25/h6-8,11-12,16,19,26H,9-10H2,1-5H3/b14-13+/t16-,19+/m1/s1
InChIKeyMMUGIHWYVGPNTD-BXWWLFJKSA-N
XLogP5.34
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol?
The IUPAC name of (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol (CID 46179311) is (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol.
What is the SMILES notation for (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol?
The canonical SMILES for (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol is C/C(COc1cccc(Cl)c1Cl)=C(/C)C[C@H]([C@H](O)C(C)(C)C)n1cncn1.
What is the InChIKey of (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol?
The InChIKey is MMUGIHWYVGPNTD-BXWWLFJKSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-13(14(2)10-27-17-8-6-7-15(21)18(17)22)9-16(19(26)20(3,4)5)25-12-23-11-24-25/h6-8,11-12,16,19,26H,9-10H2,1-5H3/b14-13+/t16-,19+/m1/s1.
What are the key properties of (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol?
(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol has a molecular weight of 412.36 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol is sourced from PubChem (CID 46179311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).