[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium

C36H34N2O3P+ — CID 88754013

IUPAC[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
SMILESO=C(Nc1ccccc1)Nc1ccc(OC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H33N2O3P/c39-35(41-31-26-24-30(25-27-31)38-36(40)37-29-15-5-1-6-16-29)23-13-14-28-42(32-17-7-2-8-18-32,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22,24-27H,13-14,23,28H2,(H-,37,38,40)/p+1
InChIKeyMNWHBJVXVKYKPM-UHFFFAOYSA-O
MW573.65 g/mol
LogP7.40
Rot. Bonds11

About [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium

[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium (PubChem CID 88754013) has the molecular formula C36H34N2O3P+ and a molecular weight of 573.65 g/mol. Its IUPAC name is [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
PubChem CID88754013
Molecular FormulaC36H34N2O3P+
Molecular Weight573.65 g/mol
Exact Mass573.23
IUPAC Name[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
SMILESO=C(Nc1ccccc1)Nc1ccc(OC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H33N2O3P/c39-35(41-31-26-24-30(25-27-31)38-36(40)37-29-15-5-1-6-16-29)23-13-14-28-42(32-17-7-2-8-18-32,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22,24-27H,13-14,23,28H2,(H-,37,38,40)/p+1
InChIKeyMNWHBJVXVKYKPM-UHFFFAOYSA-O
XLogP7.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
CID 102514686
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
diphenyl nonanedioate
CID 18428919
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012

Frequently Asked Questions

What is the IUPAC name of [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium?
The IUPAC name of [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium (CID 88754013) is [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium.
What is the SMILES notation for [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium?
The canonical SMILES for [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium is O=C(Nc1ccccc1)Nc1ccc(OC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium?
The InChIKey is MNWHBJVXVKYKPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H33N2O3P/c39-35(41-31-26-24-30(25-27-31)38-36(40)37-29-15-5-1-6-16-29)23-13-14-28-42(32-17-7-2-8-18-32,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22,24-27H,13-14,23,28H2,(H-,37,38,40)/p+1.
What are the key properties of [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium?
[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium has a molecular weight of 573.65 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium is sourced from PubChem (CID 88754013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).