ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C27H36ClFN2O4 — CID 123396021

About ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 123396021) has the molecular formula C27H36ClFN2O4 and a molecular weight of 507.05 g/mol. Its IUPAC name is ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 123396021
• Molecular Formula: C27H36ClFN2O4
• Molecular Weight: 507.05 g/mol
• Exact Mass: 506.23
• IUPAC Name: ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CCOC(=O)C(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)CN(C)C
• InChI: InChI=1S/C27H36ClFN2O4/c1-7-34-25(32)20(17-31(5)6)15-22(30-26(33)35-27(2,3)4)14-18-8-10-19(11-9-18)23-16-21(28)12-13-24(23)29/h8-13,16,20,22H,7,14-15,17H2,1-6H3,(H,30,33)
• InChIKey: DTLFTIBVEMOXHU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.05
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 123396021) is ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)CN(C)C.

What is the InChIKey of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is DTLFTIBVEMOXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN2O4/c1-7-34-25(32)20(17-31(5)6)15-22(30-26(33)35-27(2,3)4)14-18-8-10-19(11-9-18)23-16-21(28)12-13-24(23)29/h8-13,16,20,22H,7,14-15,17H2,1-6H3,(H,30,33).

What are the key properties of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 507.05 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 123396021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).