3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid

C24H33O6P — CID 174615833

IUPAC3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid
SMILESCC(C)OCc1cc(Cc2ccc(P(=O)(OC(C)C)OC(C)C)cc2)cc(C(=O)O)c1
InChIInChI=1S/C24H33O6P/c1-16(2)28-15-21-12-20(13-22(14-21)24(25)26)11-19-7-9-23(10-8-19)31(27,29-17(3)4)30-18(5)6/h7-10,12-14,16-18H,11,15H2,1-6H3,(H,25,26)
InChIKeyIUNXMQZVRCHXKZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.57
Rot. Bonds11

About 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid

3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid (PubChem CID 174615833) has the molecular formula C24H33O6P and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid
PubChem CID174615833
Molecular FormulaC24H33O6P
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid
SMILESCC(C)OCc1cc(Cc2ccc(P(=O)(OC(C)C)OC(C)C)cc2)cc(C(=O)O)c1
InChIInChI=1S/C24H33O6P/c1-16(2)28-15-21-12-20(13-22(14-21)24(25)26)11-19-7-9-23(10-8-19)31(27,29-17(3)4)30-18(5)6/h7-10,12-14,16-18H,11,15H2,1-6H3,(H,25,26)
InChIKeyIUNXMQZVRCHXKZ-UHFFFAOYSA-N
XLogP5.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid?
The IUPAC name of 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid (CID 174615833) is 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid is CC(C)OCc1cc(Cc2ccc(P(=O)(OC(C)C)OC(C)C)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid?
The InChIKey is IUNXMQZVRCHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O6P/c1-16(2)28-15-21-12-20(13-22(14-21)24(25)26)11-19-7-9-23(10-8-19)31(27,29-17(3)4)30-18(5)6/h7-10,12-14,16-18H,11,15H2,1-6H3,(H,25,26).
What are the key properties of 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid?
3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid has a molecular weight of 448.50 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 174615833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).