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

C23H27Cl2NO3 — CID 11178070

IUPAC(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol
SMILESCCc1cc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)ccc1Cl
InChIInChI=1S/C23H27Cl2NO3/c1-2-16-12-20(4-5-21(16)25)28-15-19(27)14-26-9-7-23(8-10-26)13-17-11-18(24)3-6-22(17)29-23/h3-6,11-12,19,27H,2,7-10,13-15H2,1H3/t19-/m1/s1
InChIKeyYABKCSFQVVZMMP-LJQANCHMSA-N
MW436.38 g/mol
LogP4.77
Rot. Bonds6

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

(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol (PubChem CID 11178070) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol
PubChem CID11178070
Molecular FormulaC23H27Cl2NO3
Molecular Weight436.38 g/mol
Exact Mass435.14
IUPAC Name(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol
SMILESCCc1cc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)ccc1Cl
InChIInChI=1S/C23H27Cl2NO3/c1-2-16-12-20(4-5-21(16)25)28-15-19(27)14-26-9-7-23(8-10-26)13-17-11-18(24)3-6-22(17)29-23/h3-6,11-12,19,27H,2,7-10,13-15H2,1H3/t19-/m1/s1
InChIKeyYABKCSFQVVZMMP-LJQANCHMSA-N
XLogP4.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 11327091
[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 69018158
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
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
1-(4-chloro-3-ethylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448136
5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid
CID 87292459
[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
[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 87292298
1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol
CID 11316232
N-(2-acetamidoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 10391877
N-(2-acetamidoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961231

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol (CID 11178070) is (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol is CCc1cc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)ccc1Cl.
What is the InChIKey of (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol?
The InChIKey is YABKCSFQVVZMMP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27Cl2NO3/c1-2-16-12-20(4-5-21(16)25)28-15-19(27)14-26-9-7-23(8-10-26)13-17-11-18(24)3-6-22(17)29-23/h3-6,11-12,19,27H,2,7-10,13-15H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol?
(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol has a molecular weight of 436.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol is sourced from PubChem (CID 11178070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).