4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid

C25H17FO6 — CID 139408972

IUPAC4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid
SMILESC=C(F)C(=O)Oc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc1-2
InChIInChI=1S/C25H17FO6/c1-13-21-11-16(25(30)31-17-6-3-15(4-7-17)23(27)28)5-9-19(21)20-10-8-18(12-22(13)20)32-24(29)14(2)26/h3-13H,2H2,1H3,(H,27,28)
InChIKeyDWGDJCZSJLBMSR-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.12
Rot. Bonds5

About 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid

4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid (PubChem CID 139408972) has the molecular formula C25H17FO6 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid
PubChem CID139408972
Molecular FormulaC25H17FO6
Molecular Weight432.40 g/mol
Exact Mass432.10
IUPAC Name4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid
SMILESC=C(F)C(=O)Oc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc1-2
InChIInChI=1S/C25H17FO6/c1-13-21-11-16(25(30)31-17-6-3-15(4-7-17)23(27)28)5-9-19(21)20-10-8-18(12-22(13)20)32-24(29)14(2)26/h3-13H,2H2,1H3,(H,27,28)
InChIKeyDWGDJCZSJLBMSR-UHFFFAOYSA-N
XLogP5.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluoren-2-yl] 2-fluoroprop-2-enoate
CID 67472341
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate
CID 122419874
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
CID 59434451
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
CID 58586870
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid?
The IUPAC name of 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid (CID 139408972) is 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid.
What is the SMILES notation for 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid?
The canonical SMILES for 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid is C=C(F)C(=O)Oc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc1-2.
What is the InChIKey of 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid?
The InChIKey is DWGDJCZSJLBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FO6/c1-13-21-11-16(25(30)31-17-6-3-15(4-7-17)23(27)28)5-9-19(21)20-10-8-18(12-22(13)20)32-24(29)14(2)26/h3-13H,2H2,1H3,(H,27,28).
What are the key properties of 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid?
4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid has a molecular weight of 432.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid is sourced from PubChem (CID 139408972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).