5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid

C23H22F2O5 — CID 59193347

IUPAC5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid
SMILESCC/C=C\CC(=O)CC(C)C(=O)Oc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C23H22F2O5/c1-3-4-5-6-19(26)9-14(2)23(29)30-21-8-7-15(12-20(21)22(27)28)16-10-17(24)13-18(25)11-16/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,27,28)/b5-4-
InChIKeyKWLKRTMCWTWDSF-PLNGDYQASA-N
MW416.42 g/mol
LogP5.19
Rot. Bonds9

About 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid

5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid (PubChem CID 59193347) has the molecular formula C23H22F2O5 and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid
PubChem CID59193347
Molecular FormulaC23H22F2O5
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid
SMILESCC/C=C\CC(=O)CC(C)C(=O)Oc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C23H22F2O5/c1-3-4-5-6-19(26)9-14(2)23(29)30-21-8-7-15(12-20(21)22(27)28)16-10-17(24)13-18(25)11-16/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,27,28)/b5-4-
InChIKeyKWLKRTMCWTWDSF-PLNGDYQASA-N
XLogP5.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid
CID 59193241
[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
CID 54290430
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate
CID 153224398
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
4-(3,5-difluorophenyl)-2-fluorobenzoic acid
CID 53211091
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
CID 59193242
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
5-(3-propan-2-ylphenyl)-2-propoxybenzoic acid
CID 69114760
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid (CID 59193347) is 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid is CC/C=C\CC(=O)CC(C)C(=O)Oc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid?
The InChIKey is KWLKRTMCWTWDSF-PLNGDYQASA-N. The full InChI is InChI=1S/C23H22F2O5/c1-3-4-5-6-19(26)9-14(2)23(29)30-21-8-7-15(12-20(21)22(27)28)16-10-17(24)13-18(25)11-16/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,27,28)/b5-4-.
What are the key properties of 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid?
5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid has a molecular weight of 416.42 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid is sourced from PubChem (CID 59193347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).