carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

C31H26Cl3NO4 — CID 161244579

IUPACcarbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESCc1cc(C)cc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.O=C=O
InChIInChI=1S/C30H26Cl3NO2.CO2/c1-16-10-17(2)12-19(11-16)22-14-23(22)21-9-8-20(13-27(21)33)35-15-24-29(34-36-30(24)18-6-7-18)28-25(31)4-3-5-26(28)32;2-1-3/h3-5,8-13,18,22-23H,6-7,14-15H2,1-2H3;
InChIKeyVALNXIZOACQLQW-UHFFFAOYSA-N
MW582.91 g/mol
LogP9.06
Rot. Bonds7

About carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (PubChem CID 161244579) has the molecular formula C31H26Cl3NO4 and a molecular weight of 582.91 g/mol. Its IUPAC name is carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Namecarbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
PubChem CID161244579
Molecular FormulaC31H26Cl3NO4
Molecular Weight582.91 g/mol
Exact Mass581.09
IUPAC Namecarbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESCc1cc(C)cc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.O=C=O
InChIInChI=1S/C30H26Cl3NO2.CO2/c1-16-10-17(2)12-19(11-16)22-14-23(22)21-9-8-20(13-27(21)33)35-15-24-29(34-36-30(24)18-6-7-18)28-25(31)4-3-5-26(28)32;2-1-3/h3-5,8-13,18,22-23H,6-7,14-15H2,1-2H3;
InChIKeyVALNXIZOACQLQW-UHFFFAOYSA-N
XLogP9.06
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate
CID 155769332
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid
CID 66927383
3-[(1R,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1S,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 159667479
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50942930
[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate
CID 88886567
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 118374984
N-[(E)-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 139388802
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
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
[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
CID 135358802

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The IUPAC name of carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (CID 161244579) is carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.
What is the SMILES notation for carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The canonical SMILES for carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is Cc1cc(C)cc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.O=C=O.
What is the InChIKey of carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The InChIKey is VALNXIZOACQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3NO2.CO2/c1-16-10-17(2)12-19(11-16)22-14-23(22)21-9-8-20(13-27(21)33)35-15-24-29(34-36-30(24)18-6-7-18)28-25(31)4-3-5-26(28)32;2-1-3/h3-5,8-13,18,22-23H,6-7,14-15H2,1-2H3;.
What are the key properties of carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole has a molecular weight of 582.91 g/mol, XLogP of 9.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 161244579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).