[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate

C30H25FNO8P — CID 142713835

IUPAC[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate
SMILESCOc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1OP(=O)(OOCc1ccccc1)OOCc1ccccc1
InChIInChI=1S/C30H25FNO8P/c1-35-28-16-15-25-29(27(33)18-26(32-25)23-13-8-14-24(31)17-23)30(28)38-41(34,39-36-19-21-9-4-2-5-10-21)40-37-20-22-11-6-3-7-12-22/h2-18H,19-20H2,1H3,(H,32,33)
InChIKeyUJZGDVXPSFMTIO-UHFFFAOYSA-N
MW577.50 g/mol
LogP7.13
Rot. Bonds12

About [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate

[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate (PubChem CID 142713835) has the molecular formula C30H25FNO8P and a molecular weight of 577.50 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate
PubChem CID142713835
Molecular FormulaC30H25FNO8P
Molecular Weight577.50 g/mol
Exact Mass577.13
IUPAC Name[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate
SMILESCOc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1OP(=O)(OOCc1ccccc1)OOCc1ccccc1
InChIInChI=1S/C30H25FNO8P/c1-35-28-16-15-25-29(27(33)18-26(32-25)23-13-8-14-24(31)17-23)30(28)38-41(34,39-36-19-21-9-4-2-5-10-21)40-37-20-22-11-6-3-7-12-22/h2-18H,19-20H2,1H3,(H,32,33)
InChIKeyUJZGDVXPSFMTIO-UHFFFAOYSA-N
XLogP7.13
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.50
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-5-phenylmethoxy-2-pyridin-3-yl-1H-quinolin-4-one
CID 15675346
6-fluoro-2-(3-methoxyphenyl)-1H-quinolin-4-one
CID 22481024
7,8-dimethoxy-2-phenyl-1H-quinolin-4-one
CID 11300504
2-fluoro-4-[4-(3-fluorophenyl)phenyl]-1-phenylmethoxybenzene
CID 54485852
5-hydroxy-7-methoxy-2-phenyl-1H-quinolin-4-one
CID 10084324
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
4-butoxy-5-methoxy-2-phenyl-1H-indole
CID 71126141
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71729772
CID 71046587
CID 71046587
6-(dimethylamino)-2-(4-phenylmethoxyphenyl)-1H-quinolin-4-one
CID 66659280
ethyl 4-oxo-2-phenyl-1H-quinoline-7-carboxylate
CID 155209422
6-(3-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275863

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate?
The IUPAC name of [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate (CID 142713835) is [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate.
What is the SMILES notation for [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate?
The canonical SMILES for [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate is COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1OP(=O)(OOCc1ccccc1)OOCc1ccccc1.
What is the InChIKey of [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate?
The InChIKey is UJZGDVXPSFMTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FNO8P/c1-35-28-16-15-25-29(27(33)18-26(32-25)23-13-8-14-24(31)17-23)30(28)38-41(34,39-36-19-21-9-4-2-5-10-21)40-37-20-22-11-6-3-7-12-22/h2-18H,19-20H2,1H3,(H,32,33).
What are the key properties of [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate?
[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate has a molecular weight of 577.50 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate is sourced from PubChem (CID 142713835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).