(2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline

C34H29FNOP — CID 155545950

IUPAC(2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline
SMILESCc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3c2cccc3P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H29FNOP/c1-24-15-17-25(18-16-24)31-23-32(26-19-21-27(35)22-20-26)36-34-30(31)13-8-14-33(34)38(37,28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-22,31-32,36H,23H2,1H3/t31-,32+/m1/s1
InChIKeyISZGEZDNEANNDW-ZWXJPIIXSA-N
MW517.58 g/mol
LogP7.46
Rot. Bonds5

About (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline

(2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 155545950) has the molecular formula C34H29FNOP and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline
PubChem CID155545950
Molecular FormulaC34H29FNOP
Molecular Weight517.58 g/mol
Exact Mass517.20
IUPAC Name(2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline
SMILESCc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3c2cccc3P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H29FNOP/c1-24-15-17-25(18-16-24)31-23-32(26-19-21-27(35)22-20-26)36-34-30(31)13-8-14-33(34)38(37,28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-22,31-32,36H,23H2,1H3/t31-,32+/m1/s1
InChIKeyISZGEZDNEANNDW-ZWXJPIIXSA-N
XLogP7.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline (CID 155545950) is (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline is Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3c2cccc3P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is ISZGEZDNEANNDW-ZWXJPIIXSA-N. The full InChI is InChI=1S/C34H29FNOP/c1-24-15-17-25(18-16-24)31-23-32(26-19-21-27(35)22-20-26)36-34-30(31)13-8-14-33(34)38(37,28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-22,31-32,36H,23H2,1H3/t31-,32+/m1/s1.
What are the key properties of (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline?
(2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 517.58 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-diphenylphosphoryl-2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 155545950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).