3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid

C25H35FO5 — CID 176697326

IUPAC3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid
SMILESCC1CCC2C3[C@@H](O1)O[C@@H](OCCCc1ccc(C(=O)O)cc1F)[C@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C25H35FO5/c1-14-6-10-20-16(3)24(31-25-22(20)19(14)11-7-15(2)30-25)29-12-4-5-17-8-9-18(23(27)28)13-21(17)26/h8-9,13-16,19-20,22,24-25H,4-7,10-12H2,1-3H3,(H,27,28)/t14-,15?,16-,19?,20+,22?,24-,25+/m1/s1
InChIKeyNCMWYODIAJAYID-FVMBFIMQSA-N
MW434.55 g/mol
LogP5.27
Rot. Bonds6

About 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid

3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid (PubChem CID 176697326) has the molecular formula C25H35FO5 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid
PubChem CID176697326
Molecular FormulaC25H35FO5
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid
SMILESCC1CCC2C3[C@@H](O1)O[C@@H](OCCCc1ccc(C(=O)O)cc1F)[C@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C25H35FO5/c1-14-6-10-20-16(3)24(31-25-22(20)19(14)11-7-15(2)30-25)29-12-4-5-17-8-9-18(23(27)28)13-21(17)26/h8-9,13-16,19-20,22,24-25H,4-7,10-12H2,1-3H3,(H,27,28)/t14-,15?,16-,19?,20+,22?,24-,25+/m1/s1
InChIKeyNCMWYODIAJAYID-FVMBFIMQSA-N
XLogP5.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid (CID 176697326) is 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid is CC1CCC2C3[C@@H](O1)O[C@@H](OCCCc1ccc(C(=O)O)cc1F)[C@H](C)[C@@H]3CC[C@H]2C.
What is the InChIKey of 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid?
The InChIKey is NCMWYODIAJAYID-FVMBFIMQSA-N. The full InChI is InChI=1S/C25H35FO5/c1-14-6-10-20-16(3)24(31-25-22(20)19(14)11-7-15(2)30-25)29-12-4-5-17-8-9-18(23(27)28)13-21(17)26/h8-9,13-16,19-20,22,24-25H,4-7,10-12H2,1-3H3,(H,27,28)/t14-,15?,16-,19?,20+,22?,24-,25+/m1/s1.
What are the key properties of 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid?
3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid has a molecular weight of 434.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid is sourced from PubChem (CID 176697326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).