butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one

C28H40NO5P — CID 142061351

About butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one

butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one (PubChem CID 142061351) has the molecular formula C28H40NO5P and a molecular weight of 501.60 g/mol. Its IUPAC name is butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 142061351
• Molecular Formula: C28H40NO5P
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one
• SMILES: CC.CCCCOC(=O)C[C@@H](C=O)Cc1ccc(-c2ccccc2)cc1.CN1C(=O)OC[C@H]1CP
• InChI: InChI=1S/C21H24O3.C5H10NO2P.C2H6/c1-2-3-13-24-21(23)15-18(16-22)14-17-9-11-20(12-10-17)19-7-5-4-6-8-19;1-6-4(3-9)2-8-5(6)7;1-2/h4-12,16,18H,2-3,13-15H2,1H3;4H,2-3,9H2,1H3;1-2H3/t18-;4-;/m00./s1
• InChIKey: ZHTJJFKLYJWLGR-HHHXVULZSA-N
• XLogP: 5.78
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one (CID 142061351) is butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one is CC.CCCCOC(=O)C[C@@H](C=O)Cc1ccc(-c2ccccc2)cc1.CN1C(=O)OC[C@H]1CP.

What is the InChIKey of butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is ZHTJJFKLYJWLGR-HHHXVULZSA-N. The full InChI is InChI=1S/C21H24O3.C5H10NO2P.C2H6/c1-2-3-13-24-21(23)15-18(16-22)14-17-9-11-20(12-10-17)19-7-5-4-6-8-19;1-6-4(3-9)2-8-5(6)7;1-2/h4-12,16,18H,2-3,13-15H2,1H3;4H,2-3,9H2,1H3;1-2H3/t18-;4-;/m00./s1.

What are the key properties of butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one?

butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 501.60 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-3-formyl-4-(4-phenylphenyl)butanoate;ethane;(4S)-3-methyl-4-(phosphanylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 142061351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).