4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol

C25H33O5P — CID 156555426

IUPAC4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol
SMILESCCOP(=O)(COc1cc(C)c2c(c1)CCC2c1ccc(O)c(C2(C)CC2)c1)OCC
InChIInChI=1S/C25H33O5P/c1-5-29-31(27,30-6-2)16-28-20-13-17(3)24-19(14-20)7-9-21(24)18-8-10-23(26)22(15-18)25(4)11-12-25/h8,10,13-15,21,26H,5-7,9,11-12,16H2,1-4H3
InChIKeyUAQZDAOPALLFNO-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.43
Rot. Bonds9

About 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol

4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol (PubChem CID 156555426) has the molecular formula C25H33O5P and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol.

Molecular Properties

Compound Name4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol
PubChem CID156555426
Molecular FormulaC25H33O5P
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol
SMILESCCOP(=O)(COc1cc(C)c2c(c1)CCC2c1ccc(O)c(C2(C)CC2)c1)OCC
InChIInChI=1S/C25H33O5P/c1-5-29-31(27,30-6-2)16-28-20-13-17(3)24-19(14-20)7-9-21(24)18-8-10-23(26)22(15-18)25(4)11-12-25/h8,10,13-15,21,26H,5-7,9,11-12,16H2,1-4H3
InChIKeyUAQZDAOPALLFNO-UHFFFAOYSA-N
XLogP6.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.43
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 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol?
The IUPAC name of 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol (CID 156555426) is 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol.
What is the SMILES notation for 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol?
The canonical SMILES for 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol is CCOP(=O)(COc1cc(C)c2c(c1)CCC2c1ccc(O)c(C2(C)CC2)c1)OCC.
What is the InChIKey of 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol?
The InChIKey is UAQZDAOPALLFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33O5P/c1-5-29-31(27,30-6-2)16-28-20-13-17(3)24-19(14-20)7-9-21(24)18-8-10-23(26)22(15-18)25(4)11-12-25/h8,10,13-15,21,26H,5-7,9,11-12,16H2,1-4H3.
What are the key properties of 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol?
4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol has a molecular weight of 444.51 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(diethoxyphosphorylmethoxy)-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-(1-methylcyclopropyl)phenol is sourced from PubChem (CID 156555426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).