[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone

C28H28ClNO4 — CID 69018158

IUPAC[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C28H28ClNO4/c29-23-8-11-26-22(16-23)17-28(34-26)12-14-30(15-13-28)18-24(31)19-33-25-9-6-21(7-10-25)27(32)20-4-2-1-3-5-20/h1-11,16,24,31H,12-15,17-19H2/t24-/m1/s1
InChIKeyUXHSWQUOMPHIMV-XMMPIXPASA-N
MW477.99 g/mol
LogP4.78
Rot. Bonds7

About [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone

[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 69018158) has the molecular formula C28H28ClNO4 and a molecular weight of 477.99 g/mol. Its IUPAC name is [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID69018158
Molecular FormulaC28H28ClNO4
Molecular Weight477.99 g/mol
Exact Mass477.17
IUPAC Name[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C28H28ClNO4/c29-23-8-11-26-22(16-23)17-28(34-26)12-14-30(15-13-28)18-24(31)19-33-25-9-6-21(7-10-25)27(32)20-4-2-1-3-5-20/h1-11,16,24,31H,12-15,17-19H2/t24-/m1/s1
InChIKeyUXHSWQUOMPHIMV-XMMPIXPASA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(2R)-1-(4-chloro-3-ethylphenoxy)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-ol
CID 11178070
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]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
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
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828
1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol
CID 11316232
2-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 69018632
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
CID 28822766

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 69018158) is [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)cc1.
What is the InChIKey of [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is UXHSWQUOMPHIMV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28ClNO4/c29-23-8-11-26-22(16-23)17-28(34-26)12-14-30(15-13-28)18-24(31)19-33-25-9-6-21(7-10-25)27(32)20-4-2-1-3-5-20/h1-11,16,24,31H,12-15,17-19H2/t24-/m1/s1.
What are the key properties of [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 477.99 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 69018158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).