5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid

C24H25Cl2F2NO6 — CID 25012590

IUPAC5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)c(OCC(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H25Cl2F2NO6/c25-15-1-2-19-14(7-15)10-24(35-19)3-5-29(6-4-24)11-16(30)12-33-20-9-21(34-13-22(27)28)18(26)8-17(20)23(31)32/h1-2,7-9,16,22,30H,3-6,10-13H2,(H,31,32)/t16-/m1/s1
InChIKeyXTIHQPFHDYMPLI-MRXNPFEDSA-N
MW532.37 g/mol
LogP4.54
Rot. Bonds9

About 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid

5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid (PubChem CID 25012590) has the molecular formula C24H25Cl2F2NO6 and a molecular weight of 532.37 g/mol. Its IUPAC name is 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid
PubChem CID25012590
Molecular FormulaC24H25Cl2F2NO6
Molecular Weight532.37 g/mol
Exact Mass531.10
IUPAC Name5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)c(OCC(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H25Cl2F2NO6/c25-15-1-2-19-14(7-15)10-24(35-19)3-5-29(6-4-24)11-16(30)12-33-20-9-21(34-13-22(27)28)18(26)8-17(20)23(31)32/h1-2,7-9,16,22,30H,3-6,10-13H2,(H,31,32)/t16-/m1/s1
InChIKeyXTIHQPFHDYMPLI-MRXNPFEDSA-N
XLogP4.54
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azd-4818
CID 24955007
[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 10032207
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-morpholin-4-ylmethanone
CID 10255511
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-pyrrolidin-1-ylmethanone
CID 10368175
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 10368788
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 10436125
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 42602328
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-piperidin-1-ylmethanone
CID 68956901
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 68963686
(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
CID 69437029
(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
CID 118734236
CCR1 antagonist
CID 57775559

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid?
The IUPAC name of 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid (CID 25012590) is 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid is O=C(O)c1cc(Cl)c(OCC(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid?
The InChIKey is XTIHQPFHDYMPLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25Cl2F2NO6/c25-15-1-2-19-14(7-15)10-24(35-19)3-5-29(6-4-24)11-16(30)12-33-20-9-21(34-13-22(27)28)18(26)8-17(20)23(31)32/h1-2,7-9,16,22,30H,3-6,10-13H2,(H,31,32)/t16-/m1/s1.
What are the key properties of 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid?
5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid has a molecular weight of 532.37 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid is sourced from PubChem (CID 25012590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).