5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole

C21H13Cl4NO2 — CID 146473353

IUPAC5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESC#Cc1cc(Cl)c(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIInChI=1S/C21H13Cl4NO2/c1-2-11-8-17(25)18(9-16(11)24)27-10-13-20(26-28-21(13)12-6-7-12)19-14(22)4-3-5-15(19)23/h1,3-5,8-9,12H,6-7,10H2
InChIKeyAUWBQZQKGIKASG-UHFFFAOYSA-N
MW453.15 g/mol
LogP7.39
Rot. Bonds5

About 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole

5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole (PubChem CID 146473353) has the molecular formula C21H13Cl4NO2 and a molecular weight of 453.15 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
PubChem CID146473353
Molecular FormulaC21H13Cl4NO2
Molecular Weight453.15 g/mol
Exact Mass450.97
IUPAC Name5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESC#Cc1cc(Cl)c(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIInChI=1S/C21H13Cl4NO2/c1-2-11-8-17(25)18(9-16(11)24)27-10-13-20(26-28-21(13)12-6-7-12)19-14(22)4-3-5-15(19)23/h1,3-5,8-9,12H,6-7,10H2
InChIKeyAUWBQZQKGIKASG-UHFFFAOYSA-N
XLogP7.39
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.15
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732
4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473096
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]pyridine-3-carboxylic acid
CID 135358493
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
CID 135358802
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
CID 68983966
1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512595
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 175734338
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole
CID 174001200
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
CID 163217211

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole (CID 146473353) is 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole is C#Cc1cc(Cl)c(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl.
What is the InChIKey of 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole?
The InChIKey is AUWBQZQKGIKASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl4NO2/c1-2-11-8-17(25)18(9-16(11)24)27-10-13-20(26-28-21(13)12-6-7-12)19-14(22)4-3-5-15(19)23/h1,3-5,8-9,12H,6-7,10H2.
What are the key properties of 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole?
5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole has a molecular weight of 453.15 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 146473353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).