4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one

C31H23O3P — CID 122192421

IUPAC4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one
SMILESCC1=CP(C(c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C31H23O3P/c1-22-21-35(34-29-26-19-11-12-20-27(26)33-30(32)28(22)29)31(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-21H,1H3
InChIKeyGKORMFZXHQPBBA-UHFFFAOYSA-N
MW474.50 g/mol
LogP7.94
Rot. Bonds4

About 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one

4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one (PubChem CID 122192421) has the molecular formula C31H23O3P and a molecular weight of 474.50 g/mol. Its IUPAC name is 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one.

Molecular Properties

Compound Name4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one
PubChem CID122192421
Molecular FormulaC31H23O3P
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Name4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one
SMILESCC1=CP(C(c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C31H23O3P/c1-22-21-35(34-29-26-19-11-12-20-27(26)33-30(32)28(22)29)31(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-21H,1H3
InChIKeyGKORMFZXHQPBBA-UHFFFAOYSA-N
XLogP7.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethylpyrano[3,2-c]chromen-5-one
CID 13244741
4-(dimethylamino)-3-phenylchromen-2-one
CID 141378556
4-amino-3-phenylchromen-2-one
CID 617040
4-hydroxy-3-methylchromen-2-one
CID 54687016
2H-pyrano[3,2-c]chromen-5-one
CID 14174753
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
3-(3-bromophenyl)-4-methylchromen-2-one
CID 688765
4-(2,2-diphenylethenyl)-3-phenylchromen-2-one
CID 132820910
3-(2,4-dimethylphenyl)-4-hydroxychromen-2-one
CID 54676463
2-oxo-3-phenylchromene-4-carboxamide
CID 168655029

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one?
The IUPAC name of 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one (CID 122192421) is 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one.
What is the SMILES notation for 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one?
The canonical SMILES for 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one is CC1=CP(C(c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one?
The InChIKey is GKORMFZXHQPBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23O3P/c1-22-21-35(34-29-26-19-11-12-20-27(26)33-30(32)28(22)29)31(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-21H,1H3.
What are the key properties of 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one?
4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one has a molecular weight of 474.50 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-trityloxaphosphinino[5,6-c]chromen-5-one is sourced from PubChem (CID 122192421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).