5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate

C26H29Cl2NO5 — CID 131721519

IUPAC5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate
SMILESCC(C)c1c(-c2ccc(Cl)cc2)o[nH]c1=O.CCOC(=O)C(C(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H17ClO3.C12H12ClNO2/c1-4-18-14(17)12(9(2)3)13(16)10-5-7-11(15)8-6-10;1-7(2)10-11(16-14-12(10)15)8-3-5-9(13)6-4-8/h5-9,12H,4H2,1-3H3;3-7H,1-2H3,(H,14,15)
InChIKeySCOGRSVNFDGAJT-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.77
Rot. Bonds7

About 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate

5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate (PubChem CID 131721519) has the molecular formula C26H29Cl2NO5 and a molecular weight of 506.43 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate
PubChem CID131721519
Molecular FormulaC26H29Cl2NO5
Molecular Weight506.43 g/mol
Exact Mass505.14
IUPAC Name5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate
SMILESCC(C)c1c(-c2ccc(Cl)cc2)o[nH]c1=O.CCOC(=O)C(C(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H17ClO3.C12H12ClNO2/c1-4-18-14(17)12(9(2)3)13(16)10-5-7-11(15)8-6-10;1-7(2)10-11(16-14-12(10)15)8-3-5-9(13)6-4-8/h5-9,12H,4H2,1-3H3;3-7H,1-2H3,(H,14,15)
InChIKeySCOGRSVNFDGAJT-UHFFFAOYSA-N
XLogP6.77
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate?
The IUPAC name of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate (CID 131721519) is 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate.
What is the SMILES notation for 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate?
The canonical SMILES for 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate is CC(C)c1c(-c2ccc(Cl)cc2)o[nH]c1=O.CCOC(=O)C(C(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate?
The InChIKey is SCOGRSVNFDGAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3.C12H12ClNO2/c1-4-18-14(17)12(9(2)3)13(16)10-5-7-11(15)8-6-10;1-7(2)10-11(16-14-12(10)15)8-3-5-9(13)6-4-8/h5-9,12H,4H2,1-3H3;3-7H,1-2H3,(H,14,15).
What are the key properties of 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate?
5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate has a molecular weight of 506.43 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate is sourced from PubChem (CID 131721519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).