3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

C26H22FNO7 — CID 3263990

IUPAC3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCC(=O)O)C(=O)C43)C2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C26H22FNO7/c1-11-8-19(30)23-16(24(11)33)10-15-13(21(23)12-2-5-18(29)17(27)9-12)3-4-14-22(15)26(35)28(25(14)34)7-6-20(31)32/h2-3,5,8-9,14-15,21-22,29H,4,6-7,10H2,1H3,(H,31,32)
InChIKeyVGQLPSIPHYRBDX-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.44
Rot. Bonds4

About 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (PubChem CID 3263990) has the molecular formula C26H22FNO7 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
PubChem CID3263990
Molecular FormulaC26H22FNO7
Molecular Weight479.46 g/mol
Exact Mass479.14
IUPAC Name3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCC(=O)O)C(=O)C43)C2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C26H22FNO7/c1-11-8-19(30)23-16(24(11)33)10-15-13(21(23)12-2-5-18(29)17(27)9-12)3-4-14-22(15)26(35)28(25(14)34)7-6-20(31)32/h2-3,5,8-9,14-15,21-22,29H,4,6-7,10H2,1H3,(H,31,32)
InChIKeyVGQLPSIPHYRBDX-UHFFFAOYSA-N
XLogP2.44
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.44
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 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (CID 3263990) is 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCC(=O)O)C(=O)C43)C2c2ccc(O)c(F)c2)C1=O.
What is the InChIKey of 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
The InChIKey is VGQLPSIPHYRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO7/c1-11-8-19(30)23-16(24(11)33)10-15-13(21(23)12-2-5-18(29)17(27)9-12)3-4-14-22(15)26(35)28(25(14)34)7-6-20(31)32/h2-3,5,8-9,14-15,21-22,29H,4,6-7,10H2,1H3,(H,31,32).
What are the key properties of 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?
3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid has a molecular weight of 479.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 3263990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).