methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate

C30H35ClN2O4 — CID 71135572

IUPACmethyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate
SMILESCOC(=O)CCC(CC(=O)Nc1ccc(C)cc1Cl)c1noc(-c2ccc(CC(C)C)cc2)c1C1CC1
InChIInChI=1S/C30H35ClN2O4/c1-18(2)15-20-6-8-22(9-7-20)30-28(21-10-11-21)29(33-37-30)23(12-14-27(35)36-4)17-26(34)32-25-13-5-19(3)16-24(25)31/h5-9,13,16,18,21,23H,10-12,14-15,17H2,1-4H3,(H,32,34)
InChIKeyBJWZJLGFONQLJY-UHFFFAOYSA-N
MW523.07 g/mol
LogP7.44
Rot. Bonds11

About methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate

methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate (PubChem CID 71135572) has the molecular formula C30H35ClN2O4 and a molecular weight of 523.07 g/mol. Its IUPAC name is methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate
PubChem CID71135572
Molecular FormulaC30H35ClN2O4
Molecular Weight523.07 g/mol
Exact Mass522.23
IUPAC Namemethyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate
SMILESCOC(=O)CCC(CC(=O)Nc1ccc(C)cc1Cl)c1noc(-c2ccc(CC(C)C)cc2)c1C1CC1
InChIInChI=1S/C30H35ClN2O4/c1-18(2)15-20-6-8-22(9-7-20)30-28(21-10-11-21)29(33-37-30)23(12-14-27(35)36-4)17-26(34)32-25-13-5-19(3)16-24(25)31/h5-9,13,16,18,21,23H,10-12,14-15,17H2,1-4H3,(H,32,34)
InChIKeyBJWZJLGFONQLJY-UHFFFAOYSA-N
XLogP7.44
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.07
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate (CID 71135572) is methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate is COC(=O)CCC(CC(=O)Nc1ccc(C)cc1Cl)c1noc(-c2ccc(CC(C)C)cc2)c1C1CC1.
What is the InChIKey of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The InChIKey is BJWZJLGFONQLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O4/c1-18(2)15-20-6-8-22(9-7-20)30-28(21-10-11-21)29(33-37-30)23(12-14-27(35)36-4)17-26(34)32-25-13-5-19(3)16-24(25)31/h5-9,13,16,18,21,23H,10-12,14-15,17H2,1-4H3,(H,32,34).
What are the key properties of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate has a molecular weight of 523.07 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate is sourced from PubChem (CID 71135572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).