[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium

C43H38N2O4P+ — CID 88754434

IUPAC[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
SMILESO=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C43H37N2O4P/c46-41(23-13-14-32-50(38-17-7-2-8-18-38,39-19-9-3-10-20-39)40-21-11-4-12-22-40)49-37-30-28-36(29-31-37)45-43(48)34-24-26-35(27-25-34)44-42(47)33-15-5-1-6-16-33/h1-12,15-22,24-31H,13-14,23,32H2,(H-,44,45,47,48)/p+1
InChIKeyWHLAOBSGQPDLIC-UHFFFAOYSA-O
MW677.76 g/mol
LogP8.26
Rot. Bonds13

About [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium

[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium (PubChem CID 88754434) has the molecular formula C43H38N2O4P+ and a molecular weight of 677.76 g/mol. Its IUPAC name is [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
PubChem CID88754434
Molecular FormulaC43H38N2O4P+
Molecular Weight677.76 g/mol
Exact Mass677.26
IUPAC Name[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
SMILESO=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C43H37N2O4P/c46-41(23-13-14-32-50(38-17-7-2-8-18-38,39-19-9-3-10-20-39)40-21-11-4-12-22-40)49-37-30-28-36(29-31-37)45-43(48)34-24-26-35(27-25-34)44-42(47)33-15-5-1-6-16-33/h1-12,15-22,24-31H,13-14,23,32H2,(H-,44,45,47,48)/p+1
InChIKeyWHLAOBSGQPDLIC-UHFFFAOYSA-O
XLogP8.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
CID 88754013
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
CID 102514686
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(4-benzamidophenyl) benzoate
CID 569583
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(4-benzamidophenyl) acetate
CID 34734144
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
CID 9455607
[4-(phenylcarbamoyl)phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221621
(4-benzamidophenyl) 3-(3-fluorophenyl)propanoate
CID 34465464
(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 35611048

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium?
The IUPAC name of [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium (CID 88754434) is [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium.
What is the SMILES notation for [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium?
The canonical SMILES for [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium is O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium?
The InChIKey is WHLAOBSGQPDLIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H37N2O4P/c46-41(23-13-14-32-50(38-17-7-2-8-18-38,39-19-9-3-10-20-39)40-21-11-4-12-22-40)49-37-30-28-36(29-31-37)45-43(48)34-24-26-35(27-25-34)44-42(47)33-15-5-1-6-16-33/h1-12,15-22,24-31H,13-14,23,32H2,(H-,44,45,47,48)/p+1.
What are the key properties of [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium?
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 677.76 g/mol, XLogP of 8.26, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 88754434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).