4-[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]butanoic acid

C27H24FNO7 — CID 4113318

IUPAC4-[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]butanoic acid
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C27H24FNO7/c1-12-9-20(31)24-17(25(12)34)11-16-14(22(24)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)
InChIKeyZADAWUBZUTZPMR-UHFFFAOYSA-N
MW493.49 g/mol
LogP2.83
Rot. Bonds5

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 4113318) has the molecular formula C27H24FNO7 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

Compound Name4-[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]butanoic acid
PubChem CID4113318
Molecular FormulaC27H24FNO7
Molecular Weight493.49 g/mol
Exact Mass493.15
IUPAC Name4-[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]butanoic acid
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C27H24FNO7/c1-12-9-20(31)24-17(25(12)34)11-16-14(22(24)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)
InChIKeyZADAWUBZUTZPMR-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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Related Compounds

(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 10527596
(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 15886451
(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163068778
(3S*,4R*)-4-(3-fluorophenyl)-1-[(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162862143
(4aS,5R,6S,8aS)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163017095
(Z)-3-(4-hydroxybenzylidene)-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
CID 132503449
2-[3-(4-Hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 118986769
2-[3-(4-Hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid
CID 118986774
2-[3-(4-Hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoic acid
CID 118986775
5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85172552
methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylate
CID 95807187

Frequently Asked Questions

What is the IUPAC name of 4-[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]butanoic acid?
The IUPAC name of 4-[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]butanoic acid (CID 4113318) is 4-[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]butanoic acid.
What is the SMILES notation for 4-[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]butanoic acid?
The canonical SMILES for 4-[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]butanoic acid is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C2c2ccc(O)c(F)c2)C1=O.
What is the InChIKey of 4-[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]butanoic acid?
The InChIKey is ZADAWUBZUTZPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO7/c1-12-9-20(31)24-17(25(12)34)11-16-14(22(24)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)-9-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)-9-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)-9-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 4113318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).