methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate

C27H23Cl2NO4 — CID 146302377

IUPACmethyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)c1
InChIInChI=1S/C27H23Cl2NO4/c1-16(2)26-21(25(30-34-26)24-22(28)8-5-9-23(24)29)15-33-20-12-10-17(11-13-20)18-6-4-7-19(14-18)27(31)32-3/h4-14,16H,15H2,1-3H3
InChIKeyRHVBKJAWIAEAHW-UHFFFAOYSA-N
MW496.39 g/mol
LogP7.80
Rot. Bonds7

About methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate

methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate (PubChem CID 146302377) has the molecular formula C27H23Cl2NO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
PubChem CID146302377
Molecular FormulaC27H23Cl2NO4
Molecular Weight496.39 g/mol
Exact Mass495.10
IUPAC Namemethyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)c1
InChIInChI=1S/C27H23Cl2NO4/c1-16(2)26-21(25(30-34-26)24-22(28)8-5-9-23(24)29)15-33-20-12-10-17(11-13-20)18-6-4-7-19(14-18)27(31)32-3/h4-14,16H,15H2,1-3H3
InChIKeyRHVBKJAWIAEAHW-UHFFFAOYSA-N
XLogP7.80
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
CID 153394994
CID 153394994
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
CID 58755325
methyl 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate
CID 58138480
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2-ethenylaniline;ethane
CID 145391971
methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate
CID 58138535
[3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-2-yl]phenyl]methanamine
CID 25165954
7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane
CID 145391959
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
[3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate;methyl 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
CID 161118862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate (CID 146302377) is methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)c1.
What is the InChIKey of methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate?
The InChIKey is RHVBKJAWIAEAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO4/c1-16(2)26-21(25(30-34-26)24-22(28)8-5-9-23(24)29)15-33-20-12-10-17(11-13-20)18-6-4-7-19(14-18)27(31)32-3/h4-14,16H,15H2,1-3H3.
What are the key properties of methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate?
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate has a molecular weight of 496.39 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 146302377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).