(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine

C26H24Cl2N6O4 — CID 5470200

IUPAC(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(Cl)=C(Cl)\C(=C(\Nc2ccc(OCC)cc2)n2nnc3ccccc32)[N+](=O)[O-])cc1
InChIInChI=1S/C26H24Cl2N6O4/c1-3-37-19-13-9-17(10-14-19)29-25(28)23(27)24(34(35)36)26(30-18-11-15-20(16-12-18)38-4-2)33-22-8-6-5-7-21(22)31-32-33/h5-16,29-30H,3-4H2,1-2H3/b25-23+,26-24+
InChIKeyCEVMZZGRCDNQBT-OGGGYYITSA-N
MW555.42 g/mol
LogP6.50
Rot. Bonds11

About (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine

(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine (PubChem CID 5470200) has the molecular formula C26H24Cl2N6O4 and a molecular weight of 555.42 g/mol. Its IUPAC name is (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine
PubChem CID5470200
Molecular FormulaC26H24Cl2N6O4
Molecular Weight555.42 g/mol
Exact Mass554.12
IUPAC Name(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(Cl)=C(Cl)\C(=C(\Nc2ccc(OCC)cc2)n2nnc3ccccc32)[N+](=O)[O-])cc1
InChIInChI=1S/C26H24Cl2N6O4/c1-3-37-19-13-9-17(10-14-19)29-25(28)23(27)24(34(35)36)26(30-18-11-15-20(16-12-18)38-4-2)33-22-8-6-5-7-21(22)31-32-33/h5-16,29-30H,3-4H2,1-2H3/b25-23+,26-24+
InChIKeyCEVMZZGRCDNQBT-OGGGYYITSA-N
XLogP6.50
TPSA116.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 56.50
H-Bond Donors ≤ 52
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 (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine (CID 5470200) is (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine is CCOc1ccc(N/C(Cl)=C(Cl)\C(=C(\Nc2ccc(OCC)cc2)n2nnc3ccccc32)[N+](=O)[O-])cc1.
What is the InChIKey of (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine?
The InChIKey is CEVMZZGRCDNQBT-OGGGYYITSA-N. The full InChI is InChI=1S/C26H24Cl2N6O4/c1-3-37-19-13-9-17(10-14-19)29-25(28)23(27)24(34(35)36)26(30-18-11-15-20(16-12-18)38-4-2)33-22-8-6-5-7-21(22)31-32-33/h5-16,29-30H,3-4H2,1-2H3/b25-23+,26-24+.
What are the key properties of (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine?
(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine has a molecular weight of 555.42 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 5470200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).