(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane

C24H28Cl2FNO — CID 138641896

IUPAC(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane
SMILESC=CCC1COCC(CC)NC(c2ccc(Cl)cc2)[C@@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C24H28Cl2FNO/c1-3-5-16-10-23(18-11-20(26)13-21(27)12-18)24(17-6-8-19(25)9-7-17)28-22(4-2)15-29-14-16/h3,6-9,11-13,16,22-24,28H,1,4-5,10,14-15H2,2H3/t16?,22?,23-,24?/m1/s1
InChIKeyKEEOZCKMZUSJRP-NQSRPANESA-N
MW436.40 g/mol
LogP6.94
Rot. Bonds5

About (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane

(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane (PubChem CID 138641896) has the molecular formula C24H28Cl2FNO and a molecular weight of 436.40 g/mol. Its IUPAC name is (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane.

Molecular Properties

Compound Name(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane
PubChem CID138641896
Molecular FormulaC24H28Cl2FNO
Molecular Weight436.40 g/mol
Exact Mass435.15
IUPAC Name(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane
SMILESC=CCC1COCC(CC)NC(c2ccc(Cl)cc2)[C@@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C24H28Cl2FNO/c1-3-5-16-10-23(18-11-20(26)13-21(27)12-18)24(17-6-8-19(25)9-7-17)28-22(4-2)15-29-14-16/h3,6-9,11-13,16,22-24,28H,1,4-5,10,14-15H2,2H3/t16?,22?,23-,24?/m1/s1
InChIKeyKEEOZCKMZUSJRP-NQSRPANESA-N
XLogP6.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane?
The IUPAC name of (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane (CID 138641896) is (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane.
What is the SMILES notation for (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane?
The canonical SMILES for (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane is C=CCC1COCC(CC)NC(c2ccc(Cl)cc2)[C@@H](c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane?
The InChIKey is KEEOZCKMZUSJRP-NQSRPANESA-N. The full InChI is InChI=1S/C24H28Cl2FNO/c1-3-5-16-10-23(18-11-20(26)13-21(27)12-18)24(17-6-8-19(25)9-7-17)28-22(4-2)15-29-14-16/h3,6-9,11-13,16,22-24,28H,1,4-5,10,14-15H2,2H3/t16?,22?,23-,24?/m1/s1.
What are the key properties of (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane?
(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane has a molecular weight of 436.40 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane is sourced from PubChem (CID 138641896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).