(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid

C29H38O7P2 — CID 45482345

IUPAC(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H38O7P2/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-35-38(33,34)36-37(31,32)22-26-16-18-28(19-17-26)29(30)27-14-6-5-7-15-27/h5-7,10,12,14-20H,8-9,11,13,21-22H2,1-4H3,(H,31,32)(H,33,34)/b24-12+,25-20+
InChIKeyDVXZQRARGSIGRL-NKWSUHGFSA-N
MW560.56 g/mol
LogP8.16
Rot. Bonds15

About (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid

(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid (PubChem CID 45482345) has the molecular formula C29H38O7P2 and a molecular weight of 560.56 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid
PubChem CID45482345
Molecular FormulaC29H38O7P2
Molecular Weight560.56 g/mol
Exact Mass560.21
IUPAC Name(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H38O7P2/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-35-38(33,34)36-37(31,32)22-26-16-18-28(19-17-26)29(30)27-14-6-5-7-15-27/h5-7,10,12,14-20H,8-9,11,13,21-22H2,1-4H3,(H,31,32)(H,33,34)/b24-12+,25-20+
InChIKeyDVXZQRARGSIGRL-NKWSUHGFSA-N
XLogP8.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid?
The IUPAC name of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid (CID 45482345) is (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid.
What is the SMILES notation for (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid?
The canonical SMILES for (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid?
The InChIKey is DVXZQRARGSIGRL-NKWSUHGFSA-N. The full InChI is InChI=1S/C29H38O7P2/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-35-38(33,34)36-37(31,32)22-26-16-18-28(19-17-26)29(30)27-14-6-5-7-15-27/h5-7,10,12,14-20H,8-9,11,13,21-22H2,1-4H3,(H,31,32)(H,33,34)/b24-12+,25-20+.
What are the key properties of (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid?
(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid has a molecular weight of 560.56 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 45482345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).