(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol

C21H25BrN2O3 — CID 170943114

IUPAC(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
SMILESC[C@H](OC1CCCCO1)c1nccn1[C@H](C#Cc1ccc(Br)cc1)CCO
InChIInChI=1S/C21H25BrN2O3/c1-16(27-20-4-2-3-15-26-20)21-23-12-13-24(21)19(11-14-25)10-7-17-5-8-18(22)9-6-17/h5-6,8-9,12-13,16,19-20,25H,2-4,11,14-15H2,1H3/t16-,19+,20?/m0/s1
InChIKeyLPNGIWSMULFDJE-VPSRXSMPSA-N
MW433.35 g/mol
LogP4.22
Rot. Bonds6

About (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol

(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol (PubChem CID 170943114) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol.

Molecular Properties

Compound Name(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
PubChem CID170943114
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
SMILESC[C@H](OC1CCCCO1)c1nccn1[C@H](C#Cc1ccc(Br)cc1)CCO
InChIInChI=1S/C21H25BrN2O3/c1-16(27-20-4-2-3-15-26-20)21-23-12-13-24(21)19(11-14-25)10-7-17-5-8-18(22)9-6-17/h5-6,8-9,12-13,16,19-20,25H,2-4,11,14-15H2,1H3/t16-,19+,20?/m0/s1
InChIKeyLPNGIWSMULFDJE-VPSRXSMPSA-N
XLogP4.22
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol?
The IUPAC name of (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol (CID 170943114) is (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol.
What is the SMILES notation for (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol?
The canonical SMILES for (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol is C[C@H](OC1CCCCO1)c1nccn1[C@H](C#Cc1ccc(Br)cc1)CCO.
What is the InChIKey of (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol?
The InChIKey is LPNGIWSMULFDJE-VPSRXSMPSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-16(27-20-4-2-3-15-26-20)21-23-12-13-24(21)19(11-14-25)10-7-17-5-8-18(22)9-6-17/h5-6,8-9,12-13,16,19-20,25H,2-4,11,14-15H2,1H3/t16-,19+,20?/m0/s1.
What are the key properties of (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol?
(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol has a molecular weight of 433.35 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol is sourced from PubChem (CID 170943114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).