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

C28H27Cl2NO5 — CID 175951155

IUPAC2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
SMILESO=C(O)c1ccccc1OC1CCC2(CC1)CC(O)(c1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C28H27Cl2NO5/c29-19-5-3-6-20(30)22(19)24-23(25(36-31-24)16-8-9-16)28(34)14-27(15-28)12-10-17(11-13-27)35-21-7-2-1-4-18(21)26(32)33/h1-7,16-17,34H,8-15H2,(H,32,33)
InChIKeyNWKDXPULSMIAPM-UHFFFAOYSA-N
MW528.43 g/mol
LogP7.21
Rot. Bonds6

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

2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid (PubChem CID 175951155) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
PubChem CID175951155
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
SMILESO=C(O)c1ccccc1OC1CCC2(CC1)CC(O)(c1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C28H27Cl2NO5/c29-19-5-3-6-20(30)22(19)24-23(25(36-31-24)16-8-9-16)28(34)14-27(15-28)12-10-17(11-13-27)35-21-7-2-1-4-18(21)26(32)33/h1-7,16-17,34H,8-15H2,(H,32,33)
InChIKeyNWKDXPULSMIAPM-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

4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
CID 138592004
2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
CID 138601165
3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138584703
3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 134284467
1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512595
2-[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
CID 167172494
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1-methylindole-3-carboxylic acid
CID 121411169
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
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
CID 130225863
8-azabicyclo[3.2.1]octan-3-yl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284773
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid (CID 175951155) is 2-[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 2-[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 2-[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)c1ccccc1OC1CCC2(CC1)CC(O)(c1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.
What is the InChIKey of 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid?
The InChIKey is NWKDXPULSMIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c29-19-5-3-6-20(30)22(19)24-23(25(36-31-24)16-8-9-16)28(34)14-27(15-28)12-10-17(11-13-27)35-21-7-2-1-4-18(21)26(32)33/h1-7,16-17,34H,8-15H2,(H,32,33).
What are the key properties of 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid?
2-[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 2-[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 175951155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).