1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol

C30H26Cl3NO3 — CID 90323924

IUPAC1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
SMILESCc1ccccc1C1CC(O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
InChIInChI=1S/C30H26Cl3NO3/c1-17-5-2-3-6-21(17)19-14-30(35,15-19)23-12-11-20(13-26(23)33)36-16-22-28(34-37-29(22)18-9-10-18)27-24(31)7-4-8-25(27)32/h2-8,11-13,18-19,35H,9-10,14-16H2,1H3
InChIKeyYWFGXKFZDKXBBH-UHFFFAOYSA-N
MW554.90 g/mol
LogP8.83
Rot. Bonds7

About 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol

1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol (PubChem CID 90323924) has the molecular formula C30H26Cl3NO3 and a molecular weight of 554.90 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
PubChem CID90323924
Molecular FormulaC30H26Cl3NO3
Molecular Weight554.90 g/mol
Exact Mass553.10
IUPAC Name1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
SMILESCc1ccccc1C1CC(O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
InChIInChI=1S/C30H26Cl3NO3/c1-17-5-2-3-6-21(17)19-14-30(35,15-19)23-12-11-20(13-26(23)33)36-16-22-28(34-37-29(22)18-9-10-18)27-24(31)7-4-8-25(27)32/h2-8,11-13,18-19,35H,9-10,14-16H2,1H3
InChIKeyYWFGXKFZDKXBBH-UHFFFAOYSA-N
XLogP8.83
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]phenyl] formate
CID 170535438
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 71205440
bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid);bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid);bis(5-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-2-methylbenzoic acid)
CID 161363485
1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
CID 163745671
5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 121420293
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
[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
CID 135358802
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 161244579
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
2-[[5-[2-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carbonyl]amino]acetic acid
CID 142332299

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol?
The IUPAC name of 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) is 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol.
What is the SMILES notation for 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol?
The canonical SMILES for 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol is Cc1ccccc1C1CC(O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol?
The InChIKey is YWFGXKFZDKXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3NO3/c1-17-5-2-3-6-21(17)19-14-30(35,15-19)23-12-11-20(13-26(23)33)36-16-22-28(34-37-29(22)18-9-10-18)27-24(31)7-4-8-25(27)32/h2-8,11-13,18-19,35H,9-10,14-16H2,1H3.
What are the key properties of 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol?
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol has a molecular weight of 554.90 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol is sourced from PubChem (CID 90323924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).