[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate

C30H24NO6P — CID 142850419

IUPAC[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate
SMILESCCCc1ccccc1C(=O)c1ccccc1OP(Oc1ccccc1C=O)Oc1ccccc1OC#N
InChIInChI=1S/C30H24NO6P/c1-2-11-22-12-3-5-14-24(22)30(33)25-15-6-8-17-27(25)36-38(35-26-16-7-4-13-23(26)20-32)37-29-19-10-9-18-28(29)34-21-31/h3-10,12-20H,2,11H2,1H3
InChIKeyOTVURDRJVNLKLY-UHFFFAOYSA-N
MW525.50 g/mol
LogP7.31
Rot. Bonds12

About [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate

[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate (PubChem CID 142850419) has the molecular formula C30H24NO6P and a molecular weight of 525.50 g/mol. Its IUPAC name is [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate.

Molecular Properties

Compound Name[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate
PubChem CID142850419
Molecular FormulaC30H24NO6P
Molecular Weight525.50 g/mol
Exact Mass525.13
IUPAC Name[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate
SMILESCCCc1ccccc1C(=O)c1ccccc1OP(Oc1ccccc1C=O)Oc1ccccc1OC#N
InChIInChI=1S/C30H24NO6P/c1-2-11-22-12-3-5-14-24(22)30(33)25-15-6-8-17-27(25)36-38(35-26-16-7-4-13-23(26)20-32)37-29-19-10-9-18-28(29)34-21-31/h3-10,12-20H,2,11H2,1H3
InChIKeyOTVURDRJVNLKLY-UHFFFAOYSA-N
XLogP7.31
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate?
The IUPAC name of [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate (CID 142850419) is [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate.
What is the SMILES notation for [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate?
The canonical SMILES for [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate is CCCc1ccccc1C(=O)c1ccccc1OP(Oc1ccccc1C=O)Oc1ccccc1OC#N.
What is the InChIKey of [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate?
The InChIKey is OTVURDRJVNLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24NO6P/c1-2-11-22-12-3-5-14-24(22)30(33)25-15-6-8-17-27(25)36-38(35-26-16-7-4-13-23(26)20-32)37-29-19-10-9-18-28(29)34-21-31/h3-10,12-20H,2,11H2,1H3.
What are the key properties of [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate?
[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate has a molecular weight of 525.50 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate is sourced from PubChem (CID 142850419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).