(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol

C27H34Cl2N2O3 — CID 71080707

IUPAC(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol
SMILESCN(CCCOc1ccc(Cl)c(Cl)c1)CC1CN=C([C@](O)(c2ccccc2)C2CCCCC2)O1
InChIInChI=1S/C27H34Cl2N2O3/c1-31(15-8-16-33-22-13-14-24(28)25(29)17-22)19-23-18-30-26(34-23)27(32,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,13-14,17,21,23,32H,3,6-8,11-12,15-16,18-19H2,1H3/t23?,27-/m0/s1
InChIKeyVXSYECDHKRNTMI-JVHFYALYSA-N
MW505.49 g/mol
LogP5.96
Rot. Bonds10

About (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol

(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 71080707) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol
PubChem CID71080707
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol
SMILESCN(CCCOc1ccc(Cl)c(Cl)c1)CC1CN=C([C@](O)(c2ccccc2)C2CCCCC2)O1
InChIInChI=1S/C27H34Cl2N2O3/c1-31(15-8-16-33-22-13-14-24(28)25(29)17-22)19-23-18-30-26(34-23)27(32,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,13-14,17,21,23,32H,3,6-8,11-12,15-16,18-19H2,1H3/t23?,27-/m0/s1
InChIKeyVXSYECDHKRNTMI-JVHFYALYSA-N
XLogP5.96
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol?
The IUPAC name of (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol (CID 71080707) is (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol?
The canonical SMILES for (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol is CN(CCCOc1ccc(Cl)c(Cl)c1)CC1CN=C([C@](O)(c2ccccc2)C2CCCCC2)O1.
What is the InChIKey of (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol?
The InChIKey is VXSYECDHKRNTMI-JVHFYALYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-31(15-8-16-33-22-13-14-24(28)25(29)17-22)19-23-18-30-26(34-23)27(32,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,13-14,17,21,23,32H,3,6-8,11-12,15-16,18-19H2,1H3/t23?,27-/m0/s1.
What are the key properties of (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol?
(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol has a molecular weight of 505.49 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 71080707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).