5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine

C29H44FN — CID 153392481

IUPAC5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine
SMILESC=C(/C=C(\C)C(C)(C)C)C(=C)N1CCC(C)=C(C(=C(\C)C(=C)C)/C(=C\C)C(C)(C)F)C1
InChIInChI=1S/C29H44FN/c1-14-26(29(12,13)30)27(23(7)19(2)3)25-18-31(16-15-20(25)4)24(8)21(5)17-22(6)28(9,10)11/h14,17H,2,5,8,15-16,18H2,1,3-4,6-7,9-13H3/b22-17+,26-14+,27-23-
InChIKeyQUNPZUZEYXUSJH-FFZQQHTDSA-N
MW425.68 g/mol
LogP8.66
Rot. Bonds7

About 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine

5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine (PubChem CID 153392481) has the molecular formula C29H44FN and a molecular weight of 425.68 g/mol. Its IUPAC name is 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine
PubChem CID153392481
Molecular FormulaC29H44FN
Molecular Weight425.68 g/mol
Exact Mass425.35
IUPAC Name5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine
SMILESC=C(/C=C(\C)C(C)(C)C)C(=C)N1CCC(C)=C(C(=C(\C)C(=C)C)/C(=C\C)C(C)(C)F)C1
InChIInChI=1S/C29H44FN/c1-14-26(29(12,13)30)27(23(7)19(2)3)25-18-31(16-15-20(25)4)24(8)21(5)17-22(6)28(9,10)11/h14,17H,2,5,8,15-16,18H2,1,3-4,6-7,9-13H3/b22-17+,26-14+,27-23-
InChIKeyQUNPZUZEYXUSJH-FFZQQHTDSA-N
XLogP8.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine (CID 153392481) is 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine is C=C(/C=C(\C)C(C)(C)C)C(=C)N1CCC(C)=C(C(=C(\C)C(=C)C)/C(=C\C)C(C)(C)F)C1.
What is the InChIKey of 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine?
The InChIKey is QUNPZUZEYXUSJH-FFZQQHTDSA-N. The full InChI is InChI=1S/C29H44FN/c1-14-26(29(12,13)30)27(23(7)19(2)3)25-18-31(16-15-20(25)4)24(8)21(5)17-22(6)28(9,10)11/h14,17H,2,5,8,15-16,18H2,1,3-4,6-7,9-13H3/b22-17+,26-14+,27-23-.
What are the key properties of 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine?
5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine has a molecular weight of 425.68 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5E)-5-(2-fluoropropan-2-yl)-2,3-dimethylhepta-1,3,5-trien-4-yl]-4-methyl-1-[(4E)-5,6,6-trimethyl-3-methylidenehepta-1,4-dien-2-yl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 153392481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).