(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid

C16H19O4P — CID 68613348

IUPAC(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
SMILESO=P(O)(O)C(CO)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H19O4P/c17-13-16(21(18,19)20,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,17H,11-13H2,(H2,18,19,20)
InChIKeyDXDAHSRCESQDHC-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.38
Rot. Bonds6

About (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid

(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid (PubChem CID 68613348) has the molecular formula C16H19O4P and a molecular weight of 306.30 g/mol. Its IUPAC name is (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
PubChem CID68613348
Molecular FormulaC16H19O4P
Molecular Weight306.30 g/mol
Exact Mass306.10
IUPAC Name(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
SMILESO=P(O)(O)C(CO)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H19O4P/c17-13-16(21(18,19)20,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,17H,11-13H2,(H2,18,19,20)
InChIKeyDXDAHSRCESQDHC-UHFFFAOYSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 6331790
CID 6331790
benzylbenzene;phosphoric acid
CID 161249494
2-benzyl-2-phosphonopentanedioic acid
CID 20523588
(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid
CID 87099390
N-bis(2-benzyl-1,3-diphenylpropan-2-yl)phosphoryl-N-ethylethanamine
CID 141404813
silyl 2,2-dibenzyl-3-phenylpropanoate
CID 173057959
ethenyl-(2-methyl-1-phenylpropan-2-yl)oxyphosphinic acid
CID 172803061
[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid
CID 143585942
phenylmethanol;tetrabromomethane
CID 174808232
(2S)-2-benzyl-2,3-dihydroxypropanamide
CID 67629888
2-chloro-2-methyl-3-phenylpropan-1-ol
CID 130128732
dibenzyl hydrogen phosphate;silver
CID 85301331

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid?
The IUPAC name of (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid (CID 68613348) is (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid.
What is the SMILES notation for (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid?
The canonical SMILES for (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid is O=P(O)(O)C(CO)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid?
The InChIKey is DXDAHSRCESQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O4P/c17-13-16(21(18,19)20,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,17H,11-13H2,(H2,18,19,20).
What are the key properties of (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid?
(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid has a molecular weight of 306.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid is sourced from PubChem (CID 68613348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).