(5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one

C32H26NO3P — CID 12026596

IUPAC(5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one
SMILESCc1cc(C)c(C2=NOC3(c4ccccc4)c4ccccc4C(=O)/C(=C(/O)c4ccccc4)P23)c(C)c1
InChIInChI=1S/C32H26NO3P/c1-20-18-21(2)27(22(3)19-20)31-33-36-32(24-14-8-5-9-15-24)26-17-11-10-16-25(26)29(35)30(37(31)32)28(34)23-12-6-4-7-13-23/h4-19,34H,1-3H3/b30-28-
InChIKeyMCCTYNBZGNYCLH-HYOGKJQXSA-N
MW503.54 g/mol
LogP7.81
Rot. Bonds3

About (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one

(5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one (PubChem CID 12026596) has the molecular formula C32H26NO3P and a molecular weight of 503.54 g/mol. Its IUPAC name is (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one.

Molecular Properties

Compound Name(5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one
PubChem CID12026596
Molecular FormulaC32H26NO3P
Molecular Weight503.54 g/mol
Exact Mass503.17
IUPAC Name(5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one
SMILESCc1cc(C)c(C2=NOC3(c4ccccc4)c4ccccc4C(=O)/C(=C(/O)c4ccccc4)P23)c(C)c1
InChIInChI=1S/C32H26NO3P/c1-20-18-21(2)27(22(3)19-20)31-33-36-32(24-14-8-5-9-15-24)26-17-11-10-16-25(26)29(35)30(37(31)32)28(34)23-12-6-4-7-13-23/h4-19,34H,1-3H3/b30-28-
InChIKeyMCCTYNBZGNYCLH-HYOGKJQXSA-N
XLogP7.81
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one?
The IUPAC name of (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one (CID 12026596) is (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one.
What is the SMILES notation for (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one?
The canonical SMILES for (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one is Cc1cc(C)c(C2=NOC3(c4ccccc4)c4ccccc4C(=O)/C(=C(/O)c4ccccc4)P23)c(C)c1.
What is the InChIKey of (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one?
The InChIKey is MCCTYNBZGNYCLH-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H26NO3P/c1-20-18-21(2)27(22(3)19-20)31-33-36-32(24-14-8-5-9-15-24)26-17-11-10-16-25(26)29(35)30(37(31)32)28(34)23-12-6-4-7-13-23/h4-19,34H,1-3H3/b30-28-.
What are the key properties of (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one?
(5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one has a molecular weight of 503.54 g/mol, XLogP of 7.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[hydroxy(phenyl)methylidene]-10b-phenyl-3-(2,4,6-trimethylphenyl)isophosphinolino[2,1-d][1,2,4]oxazaphosphol-6-one is sourced from PubChem (CID 12026596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).