3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid

C30H41NO4 — CID 162671590

IUPAC3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CC(COc3cccc(C(CC(=O)O)C4CC4)c3)C2)c1
InChIInChI=1S/C30H41NO4/c1-30(2,3)14-6-8-23-12-13-25(34-4)16-28(23)31-18-21(19-31)20-35-26-9-5-7-24(15-26)27(17-29(32)33)22-10-11-22/h5,7,9,12-13,15-16,21-22,27H,6,8,10-11,14,17-20H2,1-4H3,(H,32,33)
InChIKeyJSQKXEJDWVXARH-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.55
Rot. Bonds12

About 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 162671590) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
PubChem CID162671590
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CC(COc3cccc(C(CC(=O)O)C4CC4)c3)C2)c1
InChIInChI=1S/C30H41NO4/c1-30(2,3)14-6-8-23-12-13-25(34-4)16-28(23)31-18-21(19-31)20-35-26-9-5-7-24(15-26)27(17-29(32)33)22-10-11-22/h5,7,9,12-13,15-16,21-22,27H,6,8,10-11,14,17-20H2,1-4H3,(H,32,33)
InChIKeyJSQKXEJDWVXARH-UHFFFAOYSA-N
XLogP6.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.55
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-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (CID 162671590) is 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(CCCC(C)(C)C)c(N2CC(COc3cccc(C(CC(=O)O)C4CC4)c3)C2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is JSQKXEJDWVXARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4/c1-30(2,3)14-6-8-23-12-13-25(34-4)16-28(23)31-18-21(19-31)20-35-26-9-5-7-24(15-26)27(17-29(32)33)22-10-11-22/h5,7,9,12-13,15-16,21-22,27H,6,8,10-11,14,17-20H2,1-4H3,(H,32,33).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 479.66 g/mol, XLogP of 6.55, 12 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-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162671590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).