(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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Related Compounds

[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
CID 174235084
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792596
(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792750
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792786
CID 177227528
CID 177227528
2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
CID 166757118
4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol
CID 171521416
N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
CID 170792780
3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2-oxazole
CID 172515361
4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzonitrile
CID 167451622
4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
CID 174239416
1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol
CID 167451769

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).