2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid

C32H40FNO5 — CID 70947314

IUPAC2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid
SMILESCCOc1cc(-c2ccccc2COCC(CN(C)C(C)(C)Cc2ccc(C)c(F)c2)OC)ccc1C(=O)O
InChIInChI=1S/C32H40FNO5/c1-7-39-30-17-24(14-15-28(30)31(35)36)27-11-9-8-10-25(27)20-38-21-26(37-6)19-34(5)32(3,4)18-23-13-12-22(2)29(33)16-23/h8-17,26H,7,18-21H2,1-6H3,(H,35,36)
InChIKeyWWDIVOHHBNJSEU-UHFFFAOYSA-N
MW537.67 g/mol
LogP6.38
Rot. Bonds14

About 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid

2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid (PubChem CID 70947314) has the molecular formula C32H40FNO5 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid
PubChem CID70947314
Molecular FormulaC32H40FNO5
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid
SMILESCCOc1cc(-c2ccccc2COCC(CN(C)C(C)(C)Cc2ccc(C)c(F)c2)OC)ccc1C(=O)O
InChIInChI=1S/C32H40FNO5/c1-7-39-30-17-24(14-15-28(30)31(35)36)27-11-9-8-10-25(27)20-38-21-26(37-6)19-34(5)32(3,4)18-23-13-12-22(2)29(33)16-23/h8-17,26H,7,18-21H2,1-6H3,(H,35,36)
InChIKeyWWDIVOHHBNJSEU-UHFFFAOYSA-N
XLogP6.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid (CID 70947314) is 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid is CCOc1cc(-c2ccccc2COCC(CN(C)C(C)(C)Cc2ccc(C)c(F)c2)OC)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid?
The InChIKey is WWDIVOHHBNJSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO5/c1-7-39-30-17-24(14-15-28(30)31(35)36)27-11-9-8-10-25(27)20-38-21-26(37-6)19-34(5)32(3,4)18-23-13-12-22(2)29(33)16-23/h8-17,26H,7,18-21H2,1-6H3,(H,35,36).
What are the key properties of 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid?
2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid has a molecular weight of 537.67 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[2-[[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-methylamino]-2-methoxypropoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 70947314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).