2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid

C30H46NO4P — CID 174224512

IUPAC2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(C)CP(C)(=O)O)c3)CC2)c1
InChIInChI=1S/C30H46NO4P/c1-23(22-36(6,32)33)26-9-7-11-28(19-26)35-21-24-14-17-31(18-15-24)29-20-27(34-5)13-12-25(29)10-8-16-30(2,3)4/h7,9,11-13,19-20,23-24H,8,10,14-18,21-22H2,1-6H3,(H,32,33)
InChIKeyNQNYODNQUPPKHS-UHFFFAOYSA-N
MW515.68 g/mol
LogP7.36
Rot. Bonds11

About 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid

2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid (PubChem CID 174224512) has the molecular formula C30H46NO4P and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid
PubChem CID174224512
Molecular FormulaC30H46NO4P
Molecular Weight515.68 g/mol
Exact Mass515.32
IUPAC Name2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(C)CP(C)(=O)O)c3)CC2)c1
InChIInChI=1S/C30H46NO4P/c1-23(22-36(6,32)33)26-9-7-11-28(19-26)35-21-24-14-17-31(18-15-24)29-20-27(34-5)13-12-25(29)10-8-16-30(2,3)4/h7,9,11-13,19-20,23-24H,8,10,14-18,21-22H2,1-6H3,(H,32,33)
InChIKeyNQNYODNQUPPKHS-UHFFFAOYSA-N
XLogP7.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine
CID 167176199
4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one
CID 146337345
2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane
CID 177155328
4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
CID 146337287
3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314262
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314437
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 147282318
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid?
The IUPAC name of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid (CID 174224512) is 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid.
What is the SMILES notation for 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid?
The canonical SMILES for 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid is COc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(C)CP(C)(=O)O)c3)CC2)c1.
What is the InChIKey of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid?
The InChIKey is NQNYODNQUPPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46NO4P/c1-23(22-36(6,32)33)26-9-7-11-28(19-26)35-21-24-14-17-31(18-15-24)29-20-27(34-5)13-12-25(29)10-8-16-30(2,3)4/h7,9,11-13,19-20,23-24H,8,10,14-18,21-22H2,1-6H3,(H,32,33).
What are the key properties of 2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid?
2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid has a molecular weight of 515.68 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 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]propyl-methylphosphinic acid is sourced from PubChem (CID 174224512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).