(2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal

C26H37FN2O2 — CID 170034839

IUPAC(2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal
SMILESCN/C(=C\C(=C(\C)C=O)[C@H](O)CC(C)C)C/C(C)=C1/CCCc2c(C)c(F)cc(N)c21
InChIInChI=1S/C26H37FN2O2/c1-15(2)10-25(31)22(17(4)14-30)12-19(29-6)11-16(3)20-8-7-9-21-18(5)23(27)13-24(28)26(20)21/h12-15,25,29,31H,7-11,28H2,1-6H3/b19-12-,20-16-,22-17+/t25-/m1/s1
InChIKeyUTGBOFFSZSQKEU-PXFRHZHYSA-N
MW428.59 g/mol
LogP5.24
Rot. Bonds8

About (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal

(2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal (PubChem CID 170034839) has the molecular formula C26H37FN2O2 and a molecular weight of 428.59 g/mol. Its IUPAC name is (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal
PubChem CID170034839
Molecular FormulaC26H37FN2O2
Molecular Weight428.59 g/mol
Exact Mass428.28
IUPAC Name(2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal
SMILESCN/C(=C\C(=C(\C)C=O)[C@H](O)CC(C)C)C/C(C)=C1/CCCc2c(C)c(F)cc(N)c21
InChIInChI=1S/C26H37FN2O2/c1-15(2)10-25(31)22(17(4)14-30)12-19(29-6)11-16(3)20-8-7-9-21-18(5)23(27)13-24(28)26(20)21/h12-15,25,29,31H,7-11,28H2,1-6H3/b19-12-,20-16-,22-17+/t25-/m1/s1
InChIKeyUTGBOFFSZSQKEU-PXFRHZHYSA-N
XLogP5.24
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal?
The IUPAC name of (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal (CID 170034839) is (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal.
What is the SMILES notation for (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal?
The canonical SMILES for (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal is CN/C(=C\C(=C(\C)C=O)[C@H](O)CC(C)C)C/C(C)=C1/CCCc2c(C)c(F)cc(N)c21.
What is the InChIKey of (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal?
The InChIKey is UTGBOFFSZSQKEU-PXFRHZHYSA-N. The full InChI is InChI=1S/C26H37FN2O2/c1-15(2)10-25(31)22(17(4)14-30)12-19(29-6)11-16(3)20-8-7-9-21-18(5)23(27)13-24(28)26(20)21/h12-15,25,29,31H,7-11,28H2,1-6H3/b19-12-,20-16-,22-17+/t25-/m1/s1.
What are the key properties of (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal?
(2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal has a molecular weight of 428.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,7Z)-7-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methyl-5-(methylamino)octa-2,4-dienal is sourced from PubChem (CID 170034839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).