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

C29H21Cl3N2O4 — CID 171342418

IUPAC4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid
SMILESCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(C#N)CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C29H21Cl3N2O4/c1-2-25-19(27(34-38-25)26-22(30)4-3-5-23(26)31)14-37-18-10-11-20(24(32)12-18)29(15-33)13-21(29)16-6-8-17(9-7-16)28(35)36/h3-12,21H,2,13-14H2,1H3,(H,35,36)
InChIKeyMEIZWCXCXGZGRE-UHFFFAOYSA-N
MW567.86 g/mol
LogP8.09
Rot. Bonds8

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

4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid (PubChem CID 171342418) has the molecular formula C29H21Cl3N2O4 and a molecular weight of 567.86 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid
PubChem CID171342418
Molecular FormulaC29H21Cl3N2O4
Molecular Weight567.86 g/mol
Exact Mass566.06
IUPAC Name4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid
SMILESCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(C#N)CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C29H21Cl3N2O4/c1-2-25-19(27(34-38-25)26-22(30)4-3-5-23(26)31)14-37-18-10-11-20(24(32)12-18)29(15-33)13-21(29)16-6-8-17(9-7-16)28(35)36/h3-12,21H,2,13-14H2,1H3,(H,35,36)
InChIKeyMEIZWCXCXGZGRE-UHFFFAOYSA-N
XLogP8.09
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate
CID 161045142
4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 70664011
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-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 69254656
4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68726090
2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile
CID 142332264
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylaminomethyl)benzoic acid
CID 135358338
5-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
CID 134457947
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-3-carboxylic acid
CID 69006052
3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68724939

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid?
The IUPAC name of 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid (CID 171342418) is 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid is CCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(C#N)CC2c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid?
The InChIKey is MEIZWCXCXGZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2O4/c1-2-25-19(27(34-38-25)26-22(30)4-3-5-23(26)31)14-37-18-10-11-20(24(32)12-18)29(15-33)13-21(29)16-6-8-17(9-7-16)28(35)36/h3-12,21H,2,13-14H2,1H3,(H,35,36).
What are the key properties of 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid?
4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid has a molecular weight of 567.86 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid is sourced from PubChem (CID 171342418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).