2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid

C19H19FO4 — CID 149110137

IUPAC2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C1(c2ccc(F)cc2)C2CC3CC4CC1C42C3
InChIInChI=1S/C19H19FO4/c20-12-3-1-10(2-4-12)19(15(16(21)22)17(23)24)13-6-9-5-11-7-14(19)18(11,13)8-9/h1-4,9,11,13-15H,5-8H2,(H,21,22)(H,23,24)
InChIKeyQWSHWQRXXGXIEL-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid

2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid (PubChem CID 149110137) has the molecular formula C19H19FO4 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid
PubChem CID149110137
Molecular FormulaC19H19FO4
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Name2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C1(c2ccc(F)cc2)C2CC3CC4CC1C42C3
InChIInChI=1S/C19H19FO4/c20-12-3-1-10(2-4-12)19(15(16(21)22)17(23)24)13-6-9-5-11-7-14(19)18(11,13)8-9/h1-4,9,11,13-15H,5-8H2,(H,21,22)(H,23,24)
InChIKeyQWSHWQRXXGXIEL-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid (CID 149110137) is 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid is O=C(O)C(C(=O)O)C1(c2ccc(F)cc2)C2CC3CC4CC1C42C3.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid?
The InChIKey is QWSHWQRXXGXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO4/c20-12-3-1-10(2-4-12)19(15(16(21)22)17(23)24)13-6-9-5-11-7-14(19)18(11,13)8-9/h1-4,9,11,13-15H,5-8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid?
2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid has a molecular weight of 330.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid is sourced from PubChem (CID 149110137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).