4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one

C34H40N3O3P — CID 142199576

IUPAC4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCP(=O)(CC)CCc1cccc(C2CC(=O)N(C)c3ccc(C(O)(c4cccc(C)c4)c4cncn4C)cc32)c1
InChIInChI=1S/C34H40N3O3P/c1-6-41(40,7-2)17-16-25-11-9-12-26(19-25)29-21-33(38)37(5)31-15-14-28(20-30(29)31)34(39,32-22-35-23-36(32)4)27-13-8-10-24(3)18-27/h8-15,18-20,22-23,29,39H,6-7,16-17,21H2,1-5H3
InChIKeyRAEHOIFXYBWMKQ-UHFFFAOYSA-N
MW569.69 g/mol
LogP6.46
Rot. Bonds9

About 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one

4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 142199576) has the molecular formula C34H40N3O3P and a molecular weight of 569.69 g/mol. Its IUPAC name is 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID142199576
Molecular FormulaC34H40N3O3P
Molecular Weight569.69 g/mol
Exact Mass569.28
IUPAC Name4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCP(=O)(CC)CCc1cccc(C2CC(=O)N(C)c3ccc(C(O)(c4cccc(C)c4)c4cncn4C)cc32)c1
InChIInChI=1S/C34H40N3O3P/c1-6-41(40,7-2)17-16-25-11-9-12-26(19-25)29-21-33(38)37(5)31-15-14-28(20-30(29)31)34(39,32-22-35-23-36(32)4)27-13-8-10-24(3)18-27/h8-15,18-20,22-23,29,39H,6-7,16-17,21H2,1-5H3
InChIKeyRAEHOIFXYBWMKQ-UHFFFAOYSA-N
XLogP6.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 142199576) is 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one is CCP(=O)(CC)CCc1cccc(C2CC(=O)N(C)c3ccc(C(O)(c4cccc(C)c4)c4cncn4C)cc32)c1.
What is the InChIKey of 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is RAEHOIFXYBWMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N3O3P/c1-6-41(40,7-2)17-16-25-11-9-12-26(19-25)29-21-33(38)37(5)31-15-14-28(20-30(29)31)34(39,32-22-35-23-36(32)4)27-13-8-10-24(3)18-27/h8-15,18-20,22-23,29,39H,6-7,16-17,21H2,1-5H3.
What are the key properties of 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 569.69 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-diethylphosphorylethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methylphenyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 142199576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).