propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C39H44FNO6 — CID 126601877

About propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126601877) has the molecular formula C39H44FNO6 and a molecular weight of 641.78 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126601877
• Molecular Formula: C39H44FNO6
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.32
• IUPAC Name: propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(CO)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C39H44FNO6/c1-24(2)46-38(43)37(47-39(4,5)6)34-25(3)41-32(23-42)35(36(34)29-13-18-33-28(22-29)8-7-20-45-33)27-11-16-31(17-12-27)44-21-19-26-9-14-30(40)15-10-26/h9-18,22,24,37,42H,7-8,19-21,23H2,1-6H3
• InChIKey: IMAKEFIYVLAEJX-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126601877) is propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(CO)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is IMAKEFIYVLAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FNO6/c1-24(2)46-38(43)37(47-39(4,5)6)34-25(3)41-32(23-42)35(36(34)29-13-18-33-28(22-29)8-7-20-45-33)27-11-16-31(17-12-27)44-21-19-26-9-14-30(40)15-10-26/h9-18,22,24,37,42H,7-8,19-21,23H2,1-6H3.

What are the key properties of propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 641.78 g/mol, XLogP of 8.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126601877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).