(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol

C26H32NO3+ — CID 7054994

IUPAC(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol
SMILESCC[C@@H](c1ccccc1)[C@](O)(c1ccc(OCC[NH+]2CCCC2)cc1)c1ccco1
InChIInChI=1S/C26H31NO3/c1-2-24(21-9-4-3-5-10-21)26(28,25-11-8-19-30-25)22-12-14-23(15-13-22)29-20-18-27-16-6-7-17-27/h3-5,8-15,19,24,28H,2,6-7,16-18,20H2,1H3/p+1/t24-,26+/m0/s1
InChIKeyMMNKRZBIPYLJRJ-AZGAKELHSA-O
MW406.55 g/mol
LogP3.77
Rot. Bonds9

About (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol

(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol (PubChem CID 7054994) has the molecular formula C26H32NO3+ and a molecular weight of 406.55 g/mol. Its IUPAC name is (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol
PubChem CID7054994
Molecular FormulaC26H32NO3+
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol
SMILESCC[C@@H](c1ccccc1)[C@](O)(c1ccc(OCC[NH+]2CCCC2)cc1)c1ccco1
InChIInChI=1S/C26H31NO3/c1-2-24(21-9-4-3-5-10-21)26(28,25-11-8-19-30-25)22-12-14-23(15-13-22)29-20-18-27-16-6-7-17-27/h3-5,8-15,19,24,28H,2,6-7,16-18,20H2,1H3/p+1/t24-,26+/m0/s1
InChIKeyMMNKRZBIPYLJRJ-AZGAKELHSA-O
XLogP3.77
TPSA47.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol
CID 7055012
1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenyl-1-(4-phenylmethoxyphenyl)butan-1-ol
CID 54001098
(1R,2R)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol
CID 7055009
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
CID 3027738
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium
CID 7381343
(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol
CID 7281173
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
CID 7446205
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol?
The IUPAC name of (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol (CID 7054994) is (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol.
What is the SMILES notation for (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol?
The canonical SMILES for (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol is CC[C@@H](c1ccccc1)[C@](O)(c1ccc(OCC[NH+]2CCCC2)cc1)c1ccco1.
What is the InChIKey of (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol?
The InChIKey is MMNKRZBIPYLJRJ-AZGAKELHSA-O. The full InChI is InChI=1S/C26H31NO3/c1-2-24(21-9-4-3-5-10-21)26(28,25-11-8-19-30-25)22-12-14-23(15-13-22)29-20-18-27-16-6-7-17-27/h3-5,8-15,19,24,28H,2,6-7,16-18,20H2,1H3/p+1/t24-,26+/m0/s1.
What are the key properties of (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol?
(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol has a molecular weight of 406.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol is sourced from PubChem (CID 7054994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).