4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid

C28H27Cl2NO5 — CID 138592004

IUPAC4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCC3(CC2)CC(O)(c2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1
InChIInChI=1S/C28H27Cl2NO5/c29-20-2-1-3-21(30)22(20)24-23(25(36-31-24)16-4-5-16)28(34)14-27(15-28)12-10-19(11-13-27)35-18-8-6-17(7-9-18)26(32)33/h1-3,6-9,16,19,34H,4-5,10-15H2,(H,32,33)
InChIKeyWHVKNPGPTFPWEQ-UHFFFAOYSA-N
MW528.43 g/mol
LogP7.21
Rot. Bonds6

About 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid

4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid (PubChem CID 138592004) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
PubChem CID138592004
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCC3(CC2)CC(O)(c2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1
InChIInChI=1S/C28H27Cl2NO5/c29-20-2-1-3-21(30)22(20)24-23(25(36-31-24)16-4-5-16)28(34)14-27(15-28)12-10-19(11-13-27)35-18-8-6-17(7-9-18)26(32)33/h1-3,6-9,16,19,34H,4-5,10-15H2,(H,32,33)
InChIKeyWHVKNPGPTFPWEQ-UHFFFAOYSA-N
XLogP7.21
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
CID 175951155
2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
CID 138601165
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
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
4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
CID 138602243
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid
CID 139315773
4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
CID 152707546
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
CID 167172494
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 121420744

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid?
The IUPAC name of 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid (CID 138592004) is 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid.
What is the SMILES notation for 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid?
The canonical SMILES for 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid is O=C(O)c1ccc(OC2CCC3(CC2)CC(O)(c2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1.
What is the InChIKey of 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid?
The InChIKey is WHVKNPGPTFPWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c29-20-2-1-3-21(30)22(20)24-23(25(36-31-24)16-4-5-16)28(34)14-27(15-28)12-10-19(11-13-27)35-18-8-6-17(7-9-18)26(32)33/h1-3,6-9,16,19,34H,4-5,10-15H2,(H,32,33).
What are the key properties of 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid?
4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid has a molecular weight of 528.43 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid is sourced from PubChem (CID 138592004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).