3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid

C28H37NO4 — CID 146314488

IUPAC3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C28H37NO4/c1-19(2)25-10-9-23(32-3)16-27(25)29-13-11-20(12-14-29)18-33-24-6-4-5-22(15-24)26(17-28(30)31)21-7-8-21/h4-6,9-10,15-16,19-21,26H,7-8,11-14,17-18H2,1-3H3,(H,30,31)
InChIKeyDFAWSTFKUCSYDJ-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.08
Rot. Bonds10

About 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314488) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID146314488
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C28H37NO4/c1-19(2)25-10-9-23(32-3)16-27(25)29-13-11-20(12-14-29)18-33-24-6-4-5-22(15-24)26(17-28(30)31)21-7-8-21/h4-6,9-10,15-16,19-21,26H,7-8,11-14,17-18H2,1-3H3,(H,30,31)
InChIKeyDFAWSTFKUCSYDJ-UHFFFAOYSA-N
XLogP6.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314488) is 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is DFAWSTFKUCSYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-19(2)25-10-9-23(32-3)16-27(25)29-13-11-20(12-14-29)18-33-24-6-4-5-22(15-24)26(17-28(30)31)21-7-8-21/h4-6,9-10,15-16,19-21,26H,7-8,11-14,17-18H2,1-3H3,(H,30,31).
What are the key properties of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 451.61 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).