4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine

C21H29Cl2N5O — CID 2302670

IUPAC4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine
SMILESCC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1
InChIInChI=1S/C21H29Cl2N5O/c1-20(2,3)18(9-7-15-6-8-16(22)14-17(15)23)28-19(24-25-26-28)21(4,5)27-10-12-29-13-11-27/h6-9,14,18H,10-13H2,1-5H3/b9-7-/t18-/m1/s1
InChIKeyVSLJBRUOVBWFNV-YPLUBFQTSA-N
MW438.40 g/mol
LogP4.85
Rot. Bonds5

About 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine

4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine (PubChem CID 2302670) has the molecular formula C21H29Cl2N5O and a molecular weight of 438.40 g/mol. Its IUPAC name is 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine.

Molecular Properties

Compound Name4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine
PubChem CID2302670
Molecular FormulaC21H29Cl2N5O
Molecular Weight438.40 g/mol
Exact Mass437.17
IUPAC Name4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine
SMILESCC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1
InChIInChI=1S/C21H29Cl2N5O/c1-20(2,3)18(9-7-15-6-8-16(22)14-17(15)23)28-19(24-25-26-28)21(4,5)27-10-12-29-13-11-27/h6-9,14,18H,10-13H2,1-5H3/b9-7-/t18-/m1/s1
InChIKeyVSLJBRUOVBWFNV-YPLUBFQTSA-N
XLogP4.85
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine?
The IUPAC name of 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine (CID 2302670) is 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine.
What is the SMILES notation for 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine?
The canonical SMILES for 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine is CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1.
What is the InChIKey of 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine?
The InChIKey is VSLJBRUOVBWFNV-YPLUBFQTSA-N. The full InChI is InChI=1S/C21H29Cl2N5O/c1-20(2,3)18(9-7-15-6-8-16(22)14-17(15)23)28-19(24-25-26-28)21(4,5)27-10-12-29-13-11-27/h6-9,14,18H,10-13H2,1-5H3/b9-7-/t18-/m1/s1.
What are the key properties of 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine?
4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine has a molecular weight of 438.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(Z,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]propan-2-yl]morpholine is sourced from PubChem (CID 2302670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).