ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid

C32H50NO4P — CID 101010649

IUPACethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(CP(=O)(O)OCC)cn2)cc1
InChIInChI=1S/C32H50NO4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36-32-24-20-29(21-25-32)18-22-31-23-19-30(27-33-31)28-38(34,35)37-4-2/h18-25,27H,3-17,26,28H2,1-2H3,(H,34,35)/b22-18+
InChIKeyKKULYEMXHRNNGQ-RELWKKBWSA-N
MW543.73 g/mol
LogP9.83
Rot. Bonds22

About ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid

ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid (PubChem CID 101010649) has the molecular formula C32H50NO4P and a molecular weight of 543.73 g/mol. Its IUPAC name is ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid
PubChem CID101010649
Molecular FormulaC32H50NO4P
Molecular Weight543.73 g/mol
Exact Mass543.35
IUPAC Nameethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(CP(=O)(O)OCC)cn2)cc1
InChIInChI=1S/C32H50NO4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36-32-24-20-29(21-25-32)18-22-31-23-19-30(27-33-31)28-38(34,35)37-4-2/h18-25,27H,3-17,26,28H2,1-2H3,(H,34,35)/b22-18+
InChIKeyKKULYEMXHRNNGQ-RELWKKBWSA-N
XLogP9.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
CID 6184347
2-[2-(4-butoxyphenyl)ethenyl]-5-propylpyridine
CID 3341850
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
CID 101261324
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
CID 54607997
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483

Frequently Asked Questions

What is the IUPAC name of ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid?
The IUPAC name of ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid (CID 101010649) is ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid.
What is the SMILES notation for ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid?
The canonical SMILES for ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid is CCCCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(CP(=O)(O)OCC)cn2)cc1.
What is the InChIKey of ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid?
The InChIKey is KKULYEMXHRNNGQ-RELWKKBWSA-N. The full InChI is InChI=1S/C32H50NO4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36-32-24-20-29(21-25-32)18-22-31-23-19-30(27-33-31)28-38(34,35)37-4-2/h18-25,27H,3-17,26,28H2,1-2H3,(H,34,35)/b22-18+.
What are the key properties of ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid?
ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid has a molecular weight of 543.73 g/mol, XLogP of 9.83, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid is sourced from PubChem (CID 101010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).