(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane

C27H38ClN5O2 — CID 143995060

IUPAC(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane
SMILESC=C(NC/C(=C/C=O)Nc1nc(/C2=C/C=CC/C=C(/C)C2)nn1C)/C(=C\C/C=C(\C)Cl)OC.CC
InChIInChI=1S/C25H32ClN5O2.C2H6/c1-18-10-7-6-8-12-21(16-18)24-29-25(31(4)30-24)28-22(14-15-32)17-27-20(3)23(33-5)13-9-11-19(2)26;1-2/h6,8,10-15,27H,3,7,9,16-17H2,1-2,4-5H3,(H,28,29,30);1-2H3/b8-6?,18-10-,19-11+,21-12+,22-14-,23-13+;
InChIKeyVJUGLARWXJUNJZ-IADXYUSUSA-N
MW500.09 g/mol
LogP6.18
Rot. Bonds11

About (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane

(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane (PubChem CID 143995060) has the molecular formula C27H38ClN5O2 and a molecular weight of 500.09 g/mol. Its IUPAC name is (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane.

Molecular Properties

Compound Name(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane
PubChem CID143995060
Molecular FormulaC27H38ClN5O2
Molecular Weight500.09 g/mol
Exact Mass499.27
IUPAC Name(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane
SMILESC=C(NC/C(=C/C=O)Nc1nc(/C2=C/C=CC/C=C(/C)C2)nn1C)/C(=C\C/C=C(\C)Cl)OC.CC
InChIInChI=1S/C25H32ClN5O2.C2H6/c1-18-10-7-6-8-12-21(16-18)24-29-25(31(4)30-24)28-22(14-15-32)17-27-20(3)23(33-5)13-9-11-19(2)26;1-2/h6,8,10-15,27H,3,7,9,16-17H2,1-2,4-5H3,(H,28,29,30);1-2H3/b8-6?,18-10-,19-11+,21-12+,22-14-,23-13+;
InChIKeyVJUGLARWXJUNJZ-IADXYUSUSA-N
XLogP6.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane with MolForge

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Launch Full Analysis

Related Compounds

ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995695
(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal
CID 143995061
(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995696

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane?
The IUPAC name of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane (CID 143995060) is (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane.
What is the SMILES notation for (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane?
The canonical SMILES for (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane is C=C(NC/C(=C/C=O)Nc1nc(/C2=C/C=CC/C=C(/C)C2)nn1C)/C(=C\C/C=C(\C)Cl)OC.CC.
What is the InChIKey of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane?
The InChIKey is VJUGLARWXJUNJZ-IADXYUSUSA-N. The full InChI is InChI=1S/C25H32ClN5O2.C2H6/c1-18-10-7-6-8-12-21(16-18)24-29-25(31(4)30-24)28-22(14-15-32)17-27-20(3)23(33-5)13-9-11-19(2)26;1-2/h6,8,10-15,27H,3,7,9,16-17H2,1-2,4-5H3,(H,28,29,30);1-2H3/b8-6?,18-10-,19-11+,21-12+,22-14-,23-13+;.
What are the key properties of (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane?
(Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane has a molecular weight of 500.09 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(3E,6E)-7-chloro-3-methoxyocta-1,3,6-trien-2-yl]amino]-3-[[2-methyl-5-[(1E,6Z)-7-methylcycloocta-1,3,6-trien-1-yl]-1,2,4-triazol-3-yl]amino]but-2-enal;ethane is sourced from PubChem (CID 143995060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).