[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate

C27H31Cl2NO6S — CID 87209331

IUPAC[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H31Cl2NO6S/c1-37(32,33)35-18-23(34-17-19-12-13-24(28)25(29)14-19)15-22-16-30-26(36-22)27(31,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2,4-5,8-9,12-14,16,21,23,31H,3,6-7,10-11,15,17-18H2,1H3
InChIKeyGQIMZRLNQRDJID-UHFFFAOYSA-N
MW568.52 g/mol
LogP5.90
Rot. Bonds11

About [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate

[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate (PubChem CID 87209331) has the molecular formula C27H31Cl2NO6S and a molecular weight of 568.52 g/mol. Its IUPAC name is [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate
PubChem CID87209331
Molecular FormulaC27H31Cl2NO6S
Molecular Weight568.52 g/mol
Exact Mass567.12
IUPAC Name[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H31Cl2NO6S/c1-37(32,33)35-18-23(34-17-19-12-13-24(28)25(29)14-19)15-22-16-30-26(36-22)27(31,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2,4-5,8-9,12-14,16,21,23,31H,3,6-7,10-11,15,17-18H2,1H3
InChIKeyGQIMZRLNQRDJID-UHFFFAOYSA-N
XLogP5.90
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate?
The IUPAC name of [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate (CID 87209331) is [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate.
What is the SMILES notation for [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate?
The canonical SMILES for [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate is CS(=O)(=O)OCC(Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate?
The InChIKey is GQIMZRLNQRDJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO6S/c1-37(32,33)35-18-23(34-17-19-12-13-24(28)25(29)14-19)15-22-16-30-26(36-22)27(31,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2,4-5,8-9,12-14,16,21,23,31H,3,6-7,10-11,15,17-18H2,1H3.
What are the key properties of [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate?
[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate has a molecular weight of 568.52 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate is sourced from PubChem (CID 87209331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).