methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate

C26H24O3 — CID 54573558

IUPACmethyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)=CC3(C)C)cc1
InChIInChI=1S/C26H24O3/c1-26(2)16-23(19-7-5-4-6-8-19)22-15-21(13-14-24(22)26)29-17-18-9-11-20(12-10-18)25(27)28-3/h4-16H,17H2,1-3H3
InChIKeyZYZYJFOBNRPSPL-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.78
Rot. Bonds5

About methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate

methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate (PubChem CID 54573558) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate
PubChem CID54573558
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Namemethyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)=CC3(C)C)cc1
InChIInChI=1S/C26H24O3/c1-26(2)16-23(19-7-5-4-6-8-19)22-15-21(13-14-24(22)26)29-17-18-9-11-20(12-10-18)25(27)28-3/h4-16H,17H2,1-3H3
InChIKeyZYZYJFOBNRPSPL-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate (CID 54573558) is methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)=CC3(C)C)cc1.
What is the InChIKey of methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate?
The InChIKey is ZYZYJFOBNRPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3/c1-26(2)16-23(19-7-5-4-6-8-19)22-15-21(13-14-24(22)26)29-17-18-9-11-20(12-10-18)25(27)28-3/h4-16H,17H2,1-3H3.
What are the key properties of methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate?
methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate has a molecular weight of 384.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dimethyl-3-phenylinden-5-yl)oxymethyl]benzoate is sourced from PubChem (CID 54573558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).