(1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate

C27H28NO5P — CID 102140439

IUPAC(1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCc1c(-c2ccccc2)c(=O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28NO5P/c1-3-31-34(30,32-4-2)33-20-24-23-17-11-12-18-25(23)28(19-21-13-7-5-8-14-21)27(29)26(24)22-15-9-6-10-16-22/h5-18H,3-4,19-20H2,1-2H3
InChIKeyPYNQMPGDVFAJPM-UHFFFAOYSA-N
MW477.50 g/mol
LogP6.41
Rot. Bonds10

About (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate

(1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate (PubChem CID 102140439) has the molecular formula C27H28NO5P and a molecular weight of 477.50 g/mol. Its IUPAC name is (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate.

Molecular Properties

Compound Name(1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate
PubChem CID102140439
Molecular FormulaC27H28NO5P
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC Name(1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCc1c(-c2ccccc2)c(=O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28NO5P/c1-3-31-34(30,32-4-2)33-20-24-23-17-11-12-18-25(23)28(19-21-13-7-5-8-14-21)27(29)26(24)22-15-9-6-10-16-22/h5-18H,3-4,19-20H2,1-2H3
InChIKeyPYNQMPGDVFAJPM-UHFFFAOYSA-N
XLogP6.41
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
(1-ethyl-2-oxo-3-phenylquinolin-4-yl) dihydrogen phosphate
CID 139216427
4-chloro-1-ethyl-3-phenylquinolin-2-one
CID 139216417
ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
5-benzyl-10-methylphenanthridin-6-one
CID 71505961
benzyl ethyl methyl phosphate
CID 152677778
7-benzyl-5-methoxyindolo[2,3-c]quinolin-6-one
CID 122401287
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
1-[(3,4-difluorophenyl)methyl]-3-methoxy-4-phenylquinolin-2-one
CID 142438213
1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
CID 58896000
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate?
The IUPAC name of (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate (CID 102140439) is (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate.
What is the SMILES notation for (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate?
The canonical SMILES for (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate is CCOP(=O)(OCC)OCc1c(-c2ccccc2)c(=O)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate?
The InChIKey is PYNQMPGDVFAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO5P/c1-3-31-34(30,32-4-2)33-20-24-23-17-11-12-18-25(23)28(19-21-13-7-5-8-14-21)27(29)26(24)22-15-9-6-10-16-22/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate?
(1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate has a molecular weight of 477.50 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-oxo-3-phenylquinolin-4-yl)methyl diethyl phosphate is sourced from PubChem (CID 102140439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).