ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H31F2NO4 — CID 170001183

About ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170001183) has the molecular formula C27H31F2NO4 and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 170001183
• Molecular Formula: C27H31F2NO4
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.22
• IUPAC Name: ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC#Cc1cc(-c2c(C)cccc2C)c(F)c(C(CC(=O)OCC)NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C27H31F2NO4/c1-8-11-18-14-19(22-16(3)12-10-13-17(22)4)25(29)23(24(18)28)20(15-21(31)33-9-2)30-26(32)34-27(5,6)7/h10,12-14,20H,9,15H2,1-7H3,(H,30,32)
• InChIKey: RCJWIIJEQGFSOY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170001183) is ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC#Cc1cc(-c2c(C)cccc2C)c(F)c(C(CC(=O)OCC)NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is RCJWIIJEQGFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO4/c1-8-11-18-14-19(22-16(3)12-10-13-17(22)4)25(29)23(24(18)28)20(15-21(31)33-9-2)30-26(32)34-27(5,6)7/h10,12-14,20H,9,15H2,1-7H3,(H,30,32).

What are the key properties of ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 471.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170001183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).