[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate

C30H39FNO7P — CID 141387471

IUPAC[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)COP(=O)(C(C)(C)C)C(C)(C)C)c12
InChIInChI=1S/C30H39FNO7P/c1-9-16-37-24-15-14-23(31)26-27(24)32(17-22(28(26)34)20-10-12-21(36-8)13-11-20)19-38-25(33)18-39-40(35,29(2,3)4)30(5,6)7/h10-15,17H,9,16,18-19H2,1-8H3
InChIKeyWKBNIVRLINRCRP-UHFFFAOYSA-N
MW575.61 g/mol
LogP7.00
Rot. Bonds10

About [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate

[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate (PubChem CID 141387471) has the molecular formula C30H39FNO7P and a molecular weight of 575.61 g/mol. Its IUPAC name is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate.

Molecular Properties

Compound Name[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
PubChem CID141387471
Molecular FormulaC30H39FNO7P
Molecular Weight575.61 g/mol
Exact Mass575.24
IUPAC Name[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)COP(=O)(C(C)(C)C)C(C)(C)C)c12
InChIInChI=1S/C30H39FNO7P/c1-9-16-37-24-15-14-23(31)26-27(24)32(17-22(28(26)34)20-10-12-21(36-8)13-11-20)19-38-25(33)18-39-40(35,29(2,3)4)30(5,6)7/h10-15,17H,9,16,18-19H2,1-8H3
InChIKeyWKBNIVRLINRCRP-UHFFFAOYSA-N
XLogP7.00
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate?
The IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate (CID 141387471) is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate.
What is the SMILES notation for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate?
The canonical SMILES for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)COP(=O)(C(C)(C)C)C(C)(C)C)c12.
What is the InChIKey of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate?
The InChIKey is WKBNIVRLINRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FNO7P/c1-9-16-37-24-15-14-23(31)26-27(24)32(17-22(28(26)34)20-10-12-21(36-8)13-11-20)19-38-25(33)18-39-40(35,29(2,3)4)30(5,6)7/h10-15,17H,9,16,18-19H2,1-8H3.
What are the key properties of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate?
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate has a molecular weight of 575.61 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate is sourced from PubChem (CID 141387471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).