4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid

C24H23FNO5P — CID 173328220

IUPAC4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid
SMILESCC(C)C=CC(c1ccc(F)cc1)C(O)(c1ccc2ccccc2n1)C(O)(P=O)C(=O)O
InChIInChI=1S/C24H23FNO5P/c1-15(2)7-13-19(16-8-11-18(25)12-9-16)23(29,24(30,32-31)22(27)28)21-14-10-17-5-3-4-6-20(17)26-21/h3-15,19,29-30H,1-2H3,(H,27,28)
InChIKeyBUABYGGUGLPNBY-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.62
Rot. Bonds8

About 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid

4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid (PubChem CID 173328220) has the molecular formula C24H23FNO5P and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid
PubChem CID173328220
Molecular FormulaC24H23FNO5P
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid
SMILESCC(C)C=CC(c1ccc(F)cc1)C(O)(c1ccc2ccccc2n1)C(O)(P=O)C(=O)O
InChIInChI=1S/C24H23FNO5P/c1-15(2)7-13-19(16-8-11-18(25)12-9-16)23(29,24(30,32-31)22(27)28)21-14-10-17-5-3-4-6-20(17)26-21/h3-15,19,29-30H,1-2H3,(H,27,28)
InChIKeyBUABYGGUGLPNBY-UHFFFAOYSA-N
XLogP4.62
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
CID 67714754
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
CID 100842274
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
2-methyl-2-quinolin-2-ylpropanal
CID 130025083
3-(4-fluorophenyl)-2-hydroxy-2-methylbutanoic acid
CID 79303766
3-benzyl-4-phenyl-3-quinolin-2-ylbutan-2-one
CID 10406546
2-tert-butylquinoline;methane
CID 164995315
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
2-(2-phenylpropan-2-yl)quinoline
CID 151236236
2-(2,2,2-trifluoro-1-phenylethyl)quinoline
CID 122207773
1-(4-fluorophenyl)-3-phenyl-4-quinolin-2-ylbutan-1-one
CID 52937193
N-[(4-fluorophenyl)-quinolin-2-ylmethyl]ethanamine
CID 63222518

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid (CID 173328220) is 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid is CC(C)C=CC(c1ccc(F)cc1)C(O)(c1ccc2ccccc2n1)C(O)(P=O)C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid?
The InChIKey is BUABYGGUGLPNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FNO5P/c1-15(2)7-13-19(16-8-11-18(25)12-9-16)23(29,24(30,32-31)22(27)28)21-14-10-17-5-3-4-6-20(17)26-21/h3-15,19,29-30H,1-2H3,(H,27,28).
What are the key properties of 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid?
4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid has a molecular weight of 455.42 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid is sourced from PubChem (CID 173328220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).