ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate

C30H22F2NO3P — CID 162410110

IUPACethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C30H22F2NO3P/c1-2-36-30(34)28-27(20-8-4-3-5-9-20)25-10-6-7-11-26(25)29(33-28)37(35,23-16-12-21(31)13-17-23)24-18-14-22(32)15-19-24/h3-19H,2H2,1H3
InChIKeyXLOIWYVSHFWHRO-UHFFFAOYSA-N
MW513.48 g/mol
LogP6.00
Rot. Bonds6

About ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate

ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate (PubChem CID 162410110) has the molecular formula C30H22F2NO3P and a molecular weight of 513.48 g/mol. Its IUPAC name is ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
PubChem CID162410110
Molecular FormulaC30H22F2NO3P
Molecular Weight513.48 g/mol
Exact Mass513.13
IUPAC Nameethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C30H22F2NO3P/c1-2-36-30(34)28-27(20-8-4-3-5-9-20)25-10-6-7-11-26(25)29(33-28)37(35,23-16-12-21(31)13-17-23)24-18-14-22(32)15-19-24/h3-19H,2H2,1H3
InChIKeyXLOIWYVSHFWHRO-UHFFFAOYSA-N
XLogP6.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate (CID 162410110) is ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate is CCOC(=O)c1nc(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
The InChIKey is XLOIWYVSHFWHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2NO3P/c1-2-36-30(34)28-27(20-8-4-3-5-9-20)25-10-6-7-11-26(25)29(33-28)37(35,23-16-12-21(31)13-17-23)24-18-14-22(32)15-19-24/h3-19H,2H2,1H3.
What are the key properties of ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate has a molecular weight of 513.48 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 162410110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).