2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde

C25H27O3P — CID 88987550

IUPAC2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde
SMILESCCC(Pc1c(C)cccc1C=O)c1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H27O3P/c1-4-23(29-25-18(2)10-8-13-20(25)16-26)21-14-9-15-22(27-3)24(21)28-17-19-11-6-5-7-12-19/h5-16,23,29H,4,17H2,1-3H3
InChIKeyOJYQBCPOEIYSMI-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.85
Rot. Bonds9

About 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde

2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde (PubChem CID 88987550) has the molecular formula C25H27O3P and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde
PubChem CID88987550
Molecular FormulaC25H27O3P
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde
SMILESCCC(Pc1c(C)cccc1C=O)c1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H27O3P/c1-4-23(29-25-18(2)10-8-13-20(25)16-26)21-14-9-15-22(27-3)24(21)28-17-19-11-6-5-7-12-19/h5-16,23,29H,4,17H2,1-3H3
InChIKeyOJYQBCPOEIYSMI-UHFFFAOYSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde?
The IUPAC name of 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde (CID 88987550) is 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde.
What is the SMILES notation for 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde?
The canonical SMILES for 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde is CCC(Pc1c(C)cccc1C=O)c1cccc(OC)c1OCc1ccccc1.
What is the InChIKey of 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde?
The InChIKey is OJYQBCPOEIYSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27O3P/c1-4-23(29-25-18(2)10-8-13-20(25)16-26)21-14-9-15-22(27-3)24(21)28-17-19-11-6-5-7-12-19/h5-16,23,29H,4,17H2,1-3H3.
What are the key properties of 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde?
2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde has a molecular weight of 406.46 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde is sourced from PubChem (CID 88987550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).