[3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol

C25H28N2O2 — CID 126516284

IUPAC[3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol
SMILESC=C(/N=C\C(=C\C=C(/C)c1cccc(CO)c1)C(=C)C)C1=CCC=C(OC)N=C1
InChIInChI=1S/C25H28N2O2/c1-18(2)23(13-12-19(3)22-9-6-8-21(14-22)17-28)15-26-20(4)24-10-7-11-25(29-5)27-16-24/h6,8-16,28H,1,4,7,17H2,2-3,5H3/b19-12+,23-13-,26-15+
InChIKeyWYRZJVVMEAYOQN-ZVLLZFJOSA-N
MW388.51 g/mol
LogP5.56
Rot. Bonds8

About [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol

[3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol (PubChem CID 126516284) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol
PubChem CID126516284
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name[3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol
SMILESC=C(/N=C\C(=C\C=C(/C)c1cccc(CO)c1)C(=C)C)C1=CCC=C(OC)N=C1
InChIInChI=1S/C25H28N2O2/c1-18(2)23(13-12-19(3)22-9-6-8-21(14-22)17-28)15-26-20(4)24-10-7-11-25(29-5)27-16-24/h6,8-16,28H,1,4,7,17H2,2-3,5H3/b19-12+,23-13-,26-15+
InChIKeyWYRZJVVMEAYOQN-ZVLLZFJOSA-N
XLogP5.56
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol?
The IUPAC name of [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol (CID 126516284) is [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol?
The canonical SMILES for [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol is C=C(/N=C\C(=C\C=C(/C)c1cccc(CO)c1)C(=C)C)C1=CCC=C(OC)N=C1.
What is the InChIKey of [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol?
The InChIKey is WYRZJVVMEAYOQN-ZVLLZFJOSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-18(2)23(13-12-19(3)22-9-6-8-21(14-22)17-28)15-26-20(4)24-10-7-11-25(29-5)27-16-24/h6,8-16,28H,1,4,7,17H2,2-3,5H3/b19-12+,23-13-,26-15+.
What are the key properties of [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol?
[3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol has a molecular weight of 388.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E,4E)-5-[1-(2-methoxy-4H-azepin-6-yl)ethenyliminomethyl]-6-methylhepta-2,4,6-trien-2-yl]phenyl]methanol is sourced from PubChem (CID 126516284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).