(2-methyl-3H-inden-1-yl) diphenyl phosphate

C22H19O4P — CID 71423647

IUPAC(2-methyl-3H-inden-1-yl) diphenyl phosphate
SMILESCC1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)c2ccccc2C1
InChIInChI=1S/C22H19O4P/c1-17-16-18-10-8-9-15-21(18)22(17)26-27(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,16H2,1H3
InChIKeyCOMDWJBELOYWDI-UHFFFAOYSA-N
MW378.36 g/mol
LogP6.26
Rot. Bonds6

About (2-methyl-3H-inden-1-yl) diphenyl phosphate

(2-methyl-3H-inden-1-yl) diphenyl phosphate (PubChem CID 71423647) has the molecular formula C22H19O4P and a molecular weight of 378.36 g/mol. Its IUPAC name is (2-methyl-3H-inden-1-yl) diphenyl phosphate.

Molecular Properties

Compound Name(2-methyl-3H-inden-1-yl) diphenyl phosphate
PubChem CID71423647
Molecular FormulaC22H19O4P
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name(2-methyl-3H-inden-1-yl) diphenyl phosphate
SMILESCC1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)c2ccccc2C1
InChIInChI=1S/C22H19O4P/c1-17-16-18-10-8-9-15-21(18)22(17)26-27(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,16H2,1H3
InChIKeyCOMDWJBELOYWDI-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3H-inden-1-yl) diphenyl phosphate?
The IUPAC name of (2-methyl-3H-inden-1-yl) diphenyl phosphate (CID 71423647) is (2-methyl-3H-inden-1-yl) diphenyl phosphate.
What is the SMILES notation for (2-methyl-3H-inden-1-yl) diphenyl phosphate?
The canonical SMILES for (2-methyl-3H-inden-1-yl) diphenyl phosphate is CC1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)c2ccccc2C1.
What is the InChIKey of (2-methyl-3H-inden-1-yl) diphenyl phosphate?
The InChIKey is COMDWJBELOYWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4P/c1-17-16-18-10-8-9-15-21(18)22(17)26-27(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,16H2,1H3.
What are the key properties of (2-methyl-3H-inden-1-yl) diphenyl phosphate?
(2-methyl-3H-inden-1-yl) diphenyl phosphate has a molecular weight of 378.36 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3H-inden-1-yl) diphenyl phosphate is sourced from PubChem (CID 71423647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).