4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol

C42H37O4P — CID 140960945

IUPAC4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol
SMILESCOc1ccc(C(c2ccc(O)cc2)(c2ccc(Oc3c(C)cc(C)cc3C)cc2)P2(=O)Cc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C42H37O4P/c1-28-25-29(2)41(30(3)26-28)46-37-23-17-34(18-24-37)42(32-13-19-35(43)20-14-32,33-15-21-36(45-4)22-16-33)47(44)27-31-9-5-6-10-38(31)39-11-7-8-12-40(39)47/h5-26,43H,27H2,1-4H3
InChIKeyWTRVEQASTKELHA-UHFFFAOYSA-N
MW636.73 g/mol
LogP10.28
Rot. Bonds7

About 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol

4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol (PubChem CID 140960945) has the molecular formula C42H37O4P and a molecular weight of 636.73 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol
PubChem CID140960945
Molecular FormulaC42H37O4P
Molecular Weight636.73 g/mol
Exact Mass636.24
IUPAC Name4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol
SMILESCOc1ccc(C(c2ccc(O)cc2)(c2ccc(Oc3c(C)cc(C)cc3C)cc2)P2(=O)Cc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C42H37O4P/c1-28-25-29(2)41(30(3)26-28)46-37-23-17-34(18-24-37)42(32-13-19-35(43)20-14-32,33-15-21-36(45-4)22-16-33)47(44)27-31-9-5-6-10-38(31)39-11-7-8-12-40(39)47/h5-26,43H,27H2,1-4H3
InChIKeyWTRVEQASTKELHA-UHFFFAOYSA-N
XLogP10.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol?
The IUPAC name of 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol (CID 140960945) is 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol.
What is the SMILES notation for 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol?
The canonical SMILES for 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol is COc1ccc(C(c2ccc(O)cc2)(c2ccc(Oc3c(C)cc(C)cc3C)cc2)P2(=O)Cc3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol?
The InChIKey is WTRVEQASTKELHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37O4P/c1-28-25-29(2)41(30(3)26-28)46-37-23-17-34(18-24-37)42(32-13-19-35(43)20-14-32,33-15-21-36(45-4)22-16-33)47(44)27-31-9-5-6-10-38(31)39-11-7-8-12-40(39)47/h5-26,43H,27H2,1-4H3.
What are the key properties of 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol?
4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol has a molecular weight of 636.73 g/mol, XLogP of 10.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol is sourced from PubChem (CID 140960945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).