(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

C27H22ClNO5 — CID 67805260

About (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 67805260) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
• PubChem CID: 67805260
• Molecular Formula: C27H22ClNO5
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.12
• IUPAC Name: (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
• SMILES: O=C(C[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H22ClNO5/c28-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24(30)16-20(27(33)34)4-3-15-29-25(31)22-5-1-2-6-23(22)26(29)32/h1-2,5-14,20H,3-4,15-16H2,(H,33,34)/t20-/m0/s1
• InChIKey: OQQJRYZBOKOKHL-FQEVSTJZSA-N
• XLogP: 5.36
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?

The IUPAC name of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (CID 67805260) is (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

What is the SMILES notation for (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?

The canonical SMILES for (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is O=C(C[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?

The InChIKey is OQQJRYZBOKOKHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22ClNO5/c28-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24(30)16-20(27(33)34)4-3-15-29-25(31)22-5-1-2-6-23(22)26(29)32/h1-2,5-14,20H,3-4,15-16H2,(H,33,34)/t20-/m0/s1.

What are the key properties of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 475.93 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 67805260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).