(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid

C27H29O7P — CID 15552005

IUPAC(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
SMILESO=C(CCC(CP(=O)(O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H29O7P/c28-26(32-18-22-10-4-1-5-11-22)17-16-25(27(29)33-19-23-12-6-2-7-13-23)21-35(30,31)34-20-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,31)
InChIKeyQIKWFBYOQRKSDS-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.27
Rot. Bonds13

About (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid

(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid (PubChem CID 15552005) has the molecular formula C27H29O7P and a molecular weight of 496.50 g/mol. Its IUPAC name is (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
PubChem CID15552005
Molecular FormulaC27H29O7P
Molecular Weight496.50 g/mol
Exact Mass496.17
IUPAC Name(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
SMILESO=C(CCC(CP(=O)(O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H29O7P/c28-26(32-18-22-10-4-1-5-11-22)17-16-25(27(29)33-19-23-12-6-2-7-13-23)21-35(30,31)34-20-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,31)
InChIKeyQIKWFBYOQRKSDS-UHFFFAOYSA-N
XLogP5.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[[benzyl(phenylmethoxy)phosphoryl]methyl]pentanedioate
CID 11050062
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
dibenzyl 2-[[benzyl-[hydroxy(phenyl)methoxy]phosphoryl]oxymethyl]pentanedioate
CID 140995336
benzyl (4S)-4-fluoropentanoate
CID 162416936
hydroperoxy-[5-oxo-1,5-bis(phenylmethoxy)-2-phenylmethoxycarbonylpentyl]phosphinic acid
CID 54353454
benzyl 5-hydroxyhexanoate
CID 86132450
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106

Frequently Asked Questions

What is the IUPAC name of (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid?
The IUPAC name of (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid (CID 15552005) is (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid.
What is the SMILES notation for (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid?
The canonical SMILES for (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid is O=C(CCC(CP(=O)(O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid?
The InChIKey is QIKWFBYOQRKSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O7P/c28-26(32-18-22-10-4-1-5-11-22)17-16-25(27(29)33-19-23-12-6-2-7-13-23)21-35(30,31)34-20-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,31).
What are the key properties of (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid?
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid has a molecular weight of 496.50 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid is sourced from PubChem (CID 15552005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).