2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane

C30H46NO3P — CID 177155328

IUPAC2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(CCP(C)OC)c3)CC2)c1
InChIInChI=1S/C30H46NO3P/c1-30(2,3)17-8-10-26-12-13-27(32-4)22-29(26)31-18-14-25(15-19-31)23-34-28-11-7-9-24(21-28)16-20-35(6)33-5/h7,9,11-13,21-22,25H,8,10,14-20,23H2,1-6H3
InChIKeyLVKDKXNJPZISOC-UHFFFAOYSA-N
MW499.68 g/mol
LogP7.57
Rot. Bonds12

About 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane

2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane (PubChem CID 177155328) has the molecular formula C30H46NO3P and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane.

Molecular Properties

Compound Name2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane
PubChem CID177155328
Molecular FormulaC30H46NO3P
Molecular Weight499.68 g/mol
Exact Mass499.32
IUPAC Name2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(CCP(C)OC)c3)CC2)c1
InChIInChI=1S/C30H46NO3P/c1-30(2,3)17-8-10-26-12-13-27(32-4)22-29(26)31-18-14-25(15-19-31)23-34-28-11-7-9-24(21-28)16-20-35(6)33-5/h7,9,11-13,21-22,25H,8,10,14-20,23H2,1-6H3
InChIKeyLVKDKXNJPZISOC-UHFFFAOYSA-N
XLogP7.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane?
The IUPAC name of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane (CID 177155328) is 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane.
What is the SMILES notation for 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane?
The canonical SMILES for 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane is COc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(CCP(C)OC)c3)CC2)c1.
What is the InChIKey of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane?
The InChIKey is LVKDKXNJPZISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46NO3P/c1-30(2,3)17-8-10-26-12-13-27(32-4)22-29(26)31-18-14-25(15-19-31)23-34-28-11-7-9-24(21-28)16-20-35(6)33-5/h7,9,11-13,21-22,25H,8,10,14-20,23H2,1-6H3.
What are the key properties of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane?
2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane has a molecular weight of 499.68 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane is sourced from PubChem (CID 177155328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).