4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C27H24FNO7 — CID 5079578

IUPAC4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(CCCC(=O)O)C(=O)C3C1C2
InChIInChI=1S/C27H24FNO7/c1-12-9-20(31)17-11-16-14(22(24(17)25(12)34)13-4-7-19(30)18(28)10-13)5-6-15-23(16)27(36)29(26(15)35)8-2-3-21(32)33/h4-5,7,9-10,15-16,22-23,30H,2-3,6,8,11H2,1H3,(H,32,33)
InChIKeyFODXCSYVPGLNFE-UHFFFAOYSA-N
MW493.49 g/mol
LogP2.83
Rot. Bonds5

About 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 5079578) has the molecular formula C27H24FNO7 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
PubChem CID5079578
Molecular FormulaC27H24FNO7
Molecular Weight493.49 g/mol
Exact Mass493.15
IUPAC Name4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(CCCC(=O)O)C(=O)C3C1C2
InChIInChI=1S/C27H24FNO7/c1-12-9-20(31)17-11-16-14(22(24(17)25(12)34)13-4-7-19(30)18(28)10-13)5-6-15-23(16)27(36)29(26(15)35)8-2-3-21(32)33/h4-5,7,9-10,15-16,22-23,30H,2-3,6,8,11H2,1H3,(H,32,33)
InChIKeyFODXCSYVPGLNFE-UHFFFAOYSA-N
XLogP2.83
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 5079578) is 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is CC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(CCCC(=O)O)C(=O)C3C1C2.
What is the InChIKey of 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
The InChIKey is FODXCSYVPGLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO7/c1-12-9-20(31)17-11-16-14(22(24(17)25(12)34)13-4-7-19(30)18(28)10-13)5-6-15-23(16)27(36)29(26(15)35)8-2-3-21(32)33/h4-5,7,9-10,15-16,22-23,30H,2-3,6,8,11H2,1H3,(H,32,33).
What are the key properties of 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 493.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 5079578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).