(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one

C22H17ClN2O4 — CID 134962828

IUPAC(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one
SMILESCc1noc([C@@H]2C(=O)C=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN2O4/c1-13-21(25(27)28)22(29-24-13)20-18(15-7-9-17(23)10-8-15)11-16(12-19(20)26)14-5-3-2-4-6-14/h2-10,12,18,20H,11H2,1H3/t18-,20-/m0/s1
InChIKeyVOBYZSMLKITCQJ-ICSRJNTNSA-N
MW408.84 g/mol
LogP5.47
Rot. Bonds4

About (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one

(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one (PubChem CID 134962828) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one
PubChem CID134962828
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one
SMILESCc1noc([C@@H]2C(=O)C=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN2O4/c1-13-21(25(27)28)22(29-24-13)20-18(15-7-9-17(23)10-8-15)11-16(12-19(20)26)14-5-3-2-4-6-14/h2-10,12,18,20H,11H2,1H3/t18-,20-/m0/s1
InChIKeyVOBYZSMLKITCQJ-ICSRJNTNSA-N
XLogP5.47
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one (CID 134962828) is (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one is Cc1noc([C@@H]2C(=O)C=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one?
The InChIKey is VOBYZSMLKITCQJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-13-21(25(27)28)22(29-24-13)20-18(15-7-9-17(23)10-8-15)11-16(12-19(20)26)14-5-3-2-4-6-14/h2-10,12,18,20H,11H2,1H3/t18-,20-/m0/s1.
What are the key properties of (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one?
(5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one has a molecular weight of 408.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(4-chlorophenyl)-6-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 134962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).