(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol

C23H28ClNO3 — CID 11327091

IUPAC(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C23H28ClNO3/c1-2-17-3-6-21(7-4-17)27-16-20(26)15-25-11-9-23(10-12-25)14-18-13-19(24)5-8-22(18)28-23/h3-8,13,20,26H,2,9-12,14-16H2,1H3/t20-/m1/s1
InChIKeyDUUKSZDCCMXJCS-HXUWFJFHSA-N
MW401.93 g/mol
LogP4.11
Rot. Bonds6

About (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol

(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol (PubChem CID 11327091) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol
PubChem CID11327091
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C23H28ClNO3/c1-2-17-3-6-21(7-4-17)27-16-20(26)15-25-11-9-23(10-12-25)14-18-13-19(24)5-8-22(18)28-23/h3-8,13,20,26H,2,9-12,14-16H2,1H3/t20-/m1/s1
InChIKeyDUUKSZDCCMXJCS-HXUWFJFHSA-N
XLogP4.11
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol
CID 11178070
[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 69018158
methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate
CID 68965559
2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid
CID 42602403
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide
CID 68959625
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
CID 68960885
1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol
CID 11316232
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methoxy]benzamide
CID 68958968
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
CID 68958500
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 87292298

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol (CID 11327091) is (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol is CCc1ccc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)cc1.
What is the InChIKey of (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol?
The InChIKey is DUUKSZDCCMXJCS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-2-17-3-6-21(7-4-17)27-16-20(26)15-25-11-9-23(10-12-25)14-18-13-19(24)5-8-22(18)28-23/h3-8,13,20,26H,2,9-12,14-16H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol?
(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol has a molecular weight of 401.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol is sourced from PubChem (CID 11327091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).