(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane

C27H38F2O3 — CID 142926440

About (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane

(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane (PubChem CID 142926440) has the molecular formula C27H38F2O3 and a molecular weight of 448.59 g/mol. Its IUPAC name is (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane.

Molecular Properties

• Compound Name: (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane
• PubChem CID: 142926440
• Molecular Formula: C27H38F2O3
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.28
• IUPAC Name: (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane
• SMILES: CC.CCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C(/F)C(=O)O)C(C)CCC2(C)C
• InChI: InChI=1S/C25H32F2O3.C2H6/c1-7-12-30-22-14-20-18(15(2)10-11-25(20,5)6)13-19(22)17(4)21(26)9-8-16(3)23(27)24(28)29;1-2/h8-9,13-15H,7,10-12H2,1-6H3,(H,28,29);1-2H3/b9-8+,21-17+,23-16-
• InChIKey: FOZRWQMIIJQTPI-LWIDOBOESA-N
• XLogP: 8.26
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane?

The IUPAC name of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane (CID 142926440) is (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane.

What is the SMILES notation for (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane?

The canonical SMILES for (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane is CC.CCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C(/F)C(=O)O)C(C)CCC2(C)C.

What is the InChIKey of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane?

The InChIKey is FOZRWQMIIJQTPI-LWIDOBOESA-N. The full InChI is InChI=1S/C25H32F2O3.C2H6/c1-7-12-30-22-14-20-18(15(2)10-11-25(20,5)6)13-19(22)17(4)21(26)9-8-16(3)23(27)24(28)29;1-2/h8-9,13-15H,7,10-12H2,1-6H3,(H,28,29);1-2H3/b9-8+,21-17+,23-16-;.

What are the key properties of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane?

(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane has a molecular weight of 448.59 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8-trimethyl-3-propoxy-7,8-dihydro-6H-naphthalen-2-yl)octa-2,4,6-trienoic acid;ethane is sourced from PubChem (CID 142926440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).