(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate

C38H43O4P — CID 70555095

IUPAC(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1OP1Oc2ccccc2-c2ccccc21
InChIInChI=1S/C38H43O4P/c1-24-21-25(35(39)40-32-20-19-26(36(2,3)4)23-29(32)37(5,6)7)22-30(38(8,9)10)34(24)42-43-33-18-14-12-16-28(33)27-15-11-13-17-31(27)41-43/h11-23H,1-10H3
InChIKeyMPIZALBOAAXUNQ-UHFFFAOYSA-N
MW594.73 g/mol
LogP10.18
Rot. Bonds4

About (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate

(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate (PubChem CID 70555095) has the molecular formula C38H43O4P and a molecular weight of 594.73 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
PubChem CID70555095
Molecular FormulaC38H43O4P
Molecular Weight594.73 g/mol
Exact Mass594.29
IUPAC Name(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1OP1Oc2ccccc2-c2ccccc21
InChIInChI=1S/C38H43O4P/c1-24-21-25(35(39)40-32-20-19-26(36(2,3)4)23-29(32)37(5,6)7)22-30(38(8,9)10)34(24)42-43-33-18-14-12-16-28(33)27-15-11-13-17-31(27)41-43/h11-23H,1-10H3
InChIKeyMPIZALBOAAXUNQ-UHFFFAOYSA-N
XLogP10.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate (CID 70555095) is (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate is Cc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1OP1Oc2ccccc2-c2ccccc21.
What is the InChIKey of (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate?
The InChIKey is MPIZALBOAAXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43O4P/c1-24-21-25(35(39)40-32-20-19-26(36(2,3)4)23-29(32)37(5,6)7)22-30(38(8,9)10)34(24)42-43-33-18-14-12-16-28(33)27-15-11-13-17-31(27)41-43/h11-23H,1-10H3.
What are the key properties of (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate?
(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate has a molecular weight of 594.73 g/mol, XLogP of 10.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate is sourced from PubChem (CID 70555095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).