cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol

C30H38FNO5 — CID 144863799

About cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol

cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol (PubChem CID 144863799) has the molecular formula C30H38FNO5 and a molecular weight of 511.63 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol.

Molecular Properties

• Compound Name: cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol
• PubChem CID: 144863799
• Molecular Formula: C30H38FNO5
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol
• SMILES: C#C/C=C\C(=C/CC)OCc1cc(-c2ccc(OCCCO)nc2C)ccc1F.CC.O=C(O)C1CC1
• InChI: InChI=1S/C24H26FNO3.C4H6O2.C2H6/c1-4-6-9-21(8-5-2)29-17-20-16-19(10-12-23(20)25)22-11-13-24(26-18(22)3)28-15-7-14-27;5-4(6)3-1-2-3;1-2/h1,6,8-13,16,27H,5,7,14-15,17H2,2-3H3;3H,1-2H2,(H,5,6);1-2H3/b9-6-,21-8+
• InChIKey: SZUDIWGSPZNRIO-OHFMINTFSA-N
• XLogP: 6.46
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol?

The IUPAC name of cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol (CID 144863799) is cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol.

What is the SMILES notation for cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol?

The canonical SMILES for cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol is C#C/C=C\C(=C/CC)OCc1cc(-c2ccc(OCCCO)nc2C)ccc1F.CC.O=C(O)C1CC1.

What is the InChIKey of cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol?

The InChIKey is SZUDIWGSPZNRIO-OHFMINTFSA-N. The full InChI is InChI=1S/C24H26FNO3.C4H6O2.C2H6/c1-4-6-9-21(8-5-2)29-17-20-16-19(10-12-23(20)25)22-11-13-24(26-18(22)3)28-15-7-14-27;5-4(6)3-1-2-3;1-2/h1,6,8-13,16,27H,5,7,14-15,17H2,2-3H3;3H,1-2H2,(H,5,6);1-2H3/b9-6-,21-8+;;.

What are the key properties of cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol?

cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol has a molecular weight of 511.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 144863799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).