4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid

C31H27Cl3N2O5 — CID 121427664

IUPAC4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)CC2)cc1
InChIInChI=1S/C31H27Cl3N2O5/c32-24-2-1-3-25(33)27(24)28-22(29(41-35-28)18-4-5-18)17-40-21-10-11-23(26(34)16-21)31(39)12-14-36(15-13-31)20-8-6-19(7-9-20)30(37)38/h1-3,6-11,16,18,39H,4-5,12-15,17H2,(H,37,38)
InChIKeyCGQJSVDAIUGPFV-UHFFFAOYSA-N
MW613.93 g/mol
LogP7.94
Rot. Bonds8

About 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid

4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid (PubChem CID 121427664) has the molecular formula C31H27Cl3N2O5 and a molecular weight of 613.93 g/mol. Its IUPAC name is 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
PubChem CID121427664
Molecular FormulaC31H27Cl3N2O5
Molecular Weight613.93 g/mol
Exact Mass612.10
IUPAC Name4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)CC2)cc1
InChIInChI=1S/C31H27Cl3N2O5/c32-24-2-1-3-25(33)27(24)28-22(29(41-35-28)18-4-5-18)17-40-21-10-11-23(26(34)16-21)31(39)12-14-36(15-13-31)20-8-6-19(7-9-20)30(37)38/h1-3,6-11,16,18,39H,4-5,12-15,17H2,(H,37,38)
InChIKeyCGQJSVDAIUGPFV-UHFFFAOYSA-N
XLogP7.94
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.93
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid with MolForge

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Related Compounds

4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 149267055
5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 121420293
1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
CID 163745671
3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 71205440
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
CID 90323924
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide
CID 163979416
[3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]phenyl] formate
CID 170535438
2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 134401452

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid (CID 121427664) is 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid?
The InChIKey is CGQJSVDAIUGPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3N2O5/c32-24-2-1-3-25(33)27(24)28-22(29(41-35-28)18-4-5-18)17-40-21-10-11-23(26(34)16-21)31(39)12-14-36(15-13-31)20-8-6-19(7-9-20)30(37)38/h1-3,6-11,16,18,39H,4-5,12-15,17H2,(H,37,38).
What are the key properties of 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid?
4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid has a molecular weight of 613.93 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid is sourced from PubChem (CID 121427664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).