2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol

C20H20Cl2N6O4 — CID 5470201

IUPAC2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol
SMILESCCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCO)\[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C20H20Cl2N6O4/c1-2-32-14-9-7-13(8-10-14)24-20(27-16-6-4-3-5-15(16)25-26-27)18(28(30)31)17(21)19(22)23-11-12-29/h3-10,23-24,29H,2,11-12H2,1H3/b19-17+,20-18+
InChIKeyBLEKUQRNIUGZQT-XPWSMXQVSA-N
MW479.32 g/mol
LogP3.57
Rot. Bonds10

About 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol

2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol (PubChem CID 5470201) has the molecular formula C20H20Cl2N6O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol
PubChem CID5470201
Molecular FormulaC20H20Cl2N6O4
Molecular Weight479.32 g/mol
Exact Mass478.09
IUPAC Name2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol
SMILESCCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCO)\[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C20H20Cl2N6O4/c1-2-32-14-9-7-13(8-10-14)24-20(27-16-6-4-3-5-15(16)25-26-27)18(28(30)31)17(21)19(22)23-11-12-29/h3-10,23-24,29H,2,11-12H2,1H3/b19-17+,20-18+
InChIKeyBLEKUQRNIUGZQT-XPWSMXQVSA-N
XLogP3.57
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol?
The IUPAC name of 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol (CID 5470201) is 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol.
What is the SMILES notation for 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol?
The canonical SMILES for 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol is CCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCO)\[N+](=O)[O-])n2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol?
The InChIKey is BLEKUQRNIUGZQT-XPWSMXQVSA-N. The full InChI is InChI=1S/C20H20Cl2N6O4/c1-2-32-14-9-7-13(8-10-14)24-20(27-16-6-4-3-5-15(16)25-26-27)18(28(30)31)17(21)19(22)23-11-12-29/h3-10,23-24,29H,2,11-12H2,1H3/b19-17+,20-18+.
What are the key properties of 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol?
2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol has a molecular weight of 479.32 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol is sourced from PubChem (CID 5470201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).