ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol

C26H36NO4P — CID 145321381

About ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol

ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol (PubChem CID 145321381) has the molecular formula C26H36NO4P and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol
• PubChem CID: 145321381
• Molecular Formula: C26H36NO4P
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.24
• IUPAC Name: ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCOC(=O)Cc1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CPC2
• InChI: InChI=1S/C22H26NO3P.C4H10O/c1-5-26-20(24)10-17-14(3)18-11-27-12-19(18)15(4)21(17)23-22(25)16-8-6-13(2)7-9-16;1-4(2,3)5/h6-9,27H,5,10-12H2,1-4H3,(H,23,25);5H,1-3H3
• InChIKey: JDZVHNBCUKYGBA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol?

The IUPAC name of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol (CID 145321381) is ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol.

What is the SMILES notation for ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol?

The canonical SMILES for ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol is CC(C)(C)O.CCOC(=O)Cc1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CPC2.

What is the InChIKey of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol?

The InChIKey is JDZVHNBCUKYGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO3P.C4H10O/c1-5-26-20(24)10-17-14(3)18-11-27-12-19(18)15(4)21(17)23-22(25)16-8-6-13(2)7-9-16;1-4(2,3)5/h6-9,27H,5,10-12H2,1-4H3,(H,23,25);5H,1-3H3.

What are the key properties of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol?

ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol has a molecular weight of 457.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isophosphindol-5-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 145321381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).