(2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine

C29H38F3N3O3 — CID 146223271

About (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine

(2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine (PubChem CID 146223271) has the molecular formula C29H38F3N3O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine.

Molecular Properties

• Compound Name: (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine
• PubChem CID: 146223271
• Molecular Formula: C29H38F3N3O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine
• SMILES: C=C/C(CNC(=C)c1c(C)c(N(CC)C2CCOCC2)cc2oc(C(F)(F)F)cc12)=C(\C=C(\C)NC)OC
• InChI: InChI=1S/C29H38F3N3O3/c1-8-21(25(36-7)14-18(3)33-6)17-34-20(5)28-19(4)24(35(9-2)22-10-12-37-13-11-22)16-26-23(28)15-27(38-26)29(30,31)32/h8,14-16,22,33-34H,1,5,9-13,17H2,2-4,6-7H3/b18-14-,25-21-
• InChIKey: QQIPYTBELDZKEK-UNHHKKDLSA-N
• XLogP: 6.54
• TPSA: 58.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine?

The IUPAC name of (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine (CID 146223271) is (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine.

What is the SMILES notation for (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine?

The canonical SMILES for (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine is C=C/C(CNC(=C)c1c(C)c(N(CC)C2CCOCC2)cc2oc(C(F)(F)F)cc12)=C(\C=C(\C)NC)OC.

What is the InChIKey of (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine?

The InChIKey is QQIPYTBELDZKEK-UNHHKKDLSA-N. The full InChI is InChI=1S/C29H38F3N3O3/c1-8-21(25(36-7)14-18(3)33-6)17-34-20(5)28-19(4)24(35(9-2)22-10-12-37-13-11-22)16-26-23(28)15-27(38-26)29(30,31)32/h8,14-16,22,33-34H,1,5,9-13,17H2,2-4,6-7H3/b18-14-,25-21-.

What are the key properties of (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine?

(2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine has a molecular weight of 533.64 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z)-2-ethenyl-1-N-[1-[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-yl]ethenyl]-3-methoxy-5-N-methylhexa-2,4-diene-1,5-diamine is sourced from PubChem (CID 146223271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).