7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid

C30H40ClNO4 — CID 157223287

IUPAC7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
SMILESCc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CCC(CC(C)C)CC3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C30H40ClNO4/c1-18(2)14-20-5-8-22(9-6-20)30-28(21-10-11-21)29(32-36-30)24(12-13-27(34)35)17-25(33)16-23-7-4-19(3)15-26(23)31/h4,7,15,18,20-22,24H,5-6,8-14,16-17H2,1-3H3,(H,34,35)
InChIKeyXSCFJOWOPNBDMV-UHFFFAOYSA-N
MW514.11 g/mol
LogP7.98
Rot. Bonds12

About 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid

7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid (PubChem CID 157223287) has the molecular formula C30H40ClNO4 and a molecular weight of 514.11 g/mol. Its IUPAC name is 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
PubChem CID157223287
Molecular FormulaC30H40ClNO4
Molecular Weight514.11 g/mol
Exact Mass513.26
IUPAC Name7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
SMILESCc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CCC(CC(C)C)CC3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C30H40ClNO4/c1-18(2)14-20-5-8-22(9-6-20)30-28(21-10-11-21)29(32-36-30)24(12-13-27(34)35)17-25(33)16-23-7-4-19(3)15-26(23)31/h4,7,15,18,20-22,24H,5-6,8-14,16-17H2,1-3H3,(H,34,35)
InChIKeyXSCFJOWOPNBDMV-UHFFFAOYSA-N
XLogP7.98
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
The IUPAC name of 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid (CID 157223287) is 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
The canonical SMILES for 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid is Cc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CCC(CC(C)C)CC3)c2C2CC2)c(Cl)c1.
What is the InChIKey of 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
The InChIKey is XSCFJOWOPNBDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClNO4/c1-18(2)14-20-5-8-22(9-6-20)30-28(21-10-11-21)29(32-36-30)24(12-13-27(34)35)17-25(33)16-23-7-4-19(3)15-26(23)31/h4,7,15,18,20-22,24H,5-6,8-14,16-17H2,1-3H3,(H,34,35).
What are the key properties of 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid has a molecular weight of 514.11 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 157223287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).