dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate

C24H27ClO5 — CID 132527286

IUPACdipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClO5/c1-15(2)29-23(27)22(24(28)30-16(3)4)20(17-10-12-19(25)13-11-17)14-21(26)18-8-6-5-7-9-18/h5-13,15-16,20,22H,14H2,1-4H3/t20-/m1/s1
InChIKeyMDPNXNKXGRTFKP-HXUWFJFHSA-N
MW430.93 g/mol
LogP5.22
Rot. Bonds9

About dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate

dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 132527286) has the molecular formula C24H27ClO5 and a molecular weight of 430.93 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID132527286
Molecular FormulaC24H27ClO5
Molecular Weight430.93 g/mol
Exact Mass430.15
IUPAC Namedipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClO5/c1-15(2)29-23(27)22(24(28)30-16(3)4)20(17-10-12-19(25)13-11-17)14-21(26)18-8-6-5-7-9-18/h5-13,15-16,20,22H,14H2,1-4H3/t20-/m1/s1
InChIKeyMDPNXNKXGRTFKP-HXUWFJFHSA-N
XLogP5.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.22
H-Bond Donors ≤ 50
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 dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 132527286) is dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is MDPNXNKXGRTFKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27ClO5/c1-15(2)29-23(27)22(24(28)30-16(3)4)20(17-10-12-19(25)13-11-17)14-21(26)18-8-6-5-7-9-18/h5-13,15-16,20,22H,14H2,1-4H3/t20-/m1/s1.
What are the key properties of dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 430.93 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 132527286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).