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

C24H20Cl2N6O3 — CID 15420884

IUPAC(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(=C(C(\Cl)=C(/Cl)Nc2ccccc2)/[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C24H20Cl2N6O3/c1-2-35-18-14-12-17(13-15-18)28-24(31-20-11-7-6-10-19(20)29-30-31)22(32(33)34)21(25)23(26)27-16-8-4-3-5-9-16/h3-15,27-28H,2H2,1H3/b23-21-,24-22-
InChIKeyUIFQQYNVFNLUKJ-SXAUZNKPSA-N
MW511.37 g/mol
LogP6.10
Rot. Bonds9

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

(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine (PubChem CID 15420884) has the molecular formula C24H20Cl2N6O3 and a molecular weight of 511.37 g/mol. Its IUPAC name is (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine
PubChem CID15420884
Molecular FormulaC24H20Cl2N6O3
Molecular Weight511.37 g/mol
Exact Mass510.10
IUPAC Name(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(=C(C(\Cl)=C(/Cl)Nc2ccccc2)/[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C24H20Cl2N6O3/c1-2-35-18-14-12-17(13-15-18)28-24(31-20-11-7-6-10-19(20)29-30-31)22(32(33)34)21(25)23(26)27-16-8-4-3-5-9-16/h3-15,27-28H,2H2,1H3/b23-21-,24-22-
InChIKeyUIFQQYNVFNLUKJ-SXAUZNKPSA-N
XLogP6.10
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

(1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine
CID 6310521
N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline
CID 98467471
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
N-(4-anilinophenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514453
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898048
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784088
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
4-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26054829

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine (CID 15420884) is (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine is CCOc1ccc(N/C(=C(C(\Cl)=C(/Cl)Nc2ccccc2)/[N+](=O)[O-])n2nnc3ccccc32)cc1.
What is the InChIKey of (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine?
The InChIKey is UIFQQYNVFNLUKJ-SXAUZNKPSA-N. The full InChI is InChI=1S/C24H20Cl2N6O3/c1-2-35-18-14-12-17(13-15-18)28-24(31-20-11-7-6-10-19(20)29-30-31)22(32(33)34)21(25)23(26)27-16-8-4-3-5-9-16/h3-15,27-28H,2H2,1H3/b23-21-,24-22-.
What are the key properties of (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine?
(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine has a molecular weight of 511.37 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 15420884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).