5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol

C26H30N2O5 — CID 174238330

IUPAC5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
SMILESC[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCC(O)CCCO)cc2)cc1)CO
InChIInChI=1S/C26H30N2O5/c1-19(31)26-27-14-15-28(26)23(17-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(32)3-2-16-29/h4-5,7-10,12-15,19,23-24,29-32H,2-3,16-18H2,1H3/t19-,23?,24?/m0/s1
InChIKeyBYEZIUAUIAPXAW-HLJPNSHOSA-N
MW450.54 g/mol
LogP2.70
Rot. Bonds10

About 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol

5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol (PubChem CID 174238330) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol.

Molecular Properties

Compound Name5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
PubChem CID174238330
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
SMILESC[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCC(O)CCCO)cc2)cc1)CO
InChIInChI=1S/C26H30N2O5/c1-19(31)26-27-14-15-28(26)23(17-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(32)3-2-16-29/h4-5,7-10,12-15,19,23-24,29-32H,2-3,16-18H2,1H3/t19-,23?,24?/m0/s1
InChIKeyBYEZIUAUIAPXAW-HLJPNSHOSA-N
XLogP2.70
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?
The IUPAC name of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol (CID 174238330) is 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol.
What is the SMILES notation for 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?
The canonical SMILES for 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol is C[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCC(O)CCCO)cc2)cc1)CO.
What is the InChIKey of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?
The InChIKey is BYEZIUAUIAPXAW-HLJPNSHOSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-19(31)26-27-14-15-28(26)23(17-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(32)3-2-16-29/h4-5,7-10,12-15,19,23-24,29-32H,2-3,16-18H2,1H3/t19-,23?,24?/m0/s1.
What are the key properties of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?
5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol has a molecular weight of 450.54 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol is sourced from PubChem (CID 174238330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).