5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H17ClN4O5 — CID 168538677

IUPAC5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(-n2nc3ccc(NC=C4C(=O)OC(C)(C)OC4=O)cc3n2)cc1Cl
InChIInChI=1S/C20H17ClN4O5/c1-20(2)29-18(26)13(19(27)30-20)10-22-11-4-6-15-16(8-11)24-25(23-15)12-5-7-17(28-3)14(21)9-12/h4-10,22H,1-3H3
InChIKeyDTINNSUWGAGSEJ-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.21
Rot. Bonds4

About 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538677) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538677
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(-n2nc3ccc(NC=C4C(=O)OC(C)(C)OC4=O)cc3n2)cc1Cl
InChIInChI=1S/C20H17ClN4O5/c1-20(2)29-18(26)13(19(27)30-20)10-22-11-4-6-15-16(8-11)24-25(23-15)12-5-7-17(28-3)14(21)9-12/h4-10,22H,1-3H3
InChIKeyDTINNSUWGAGSEJ-UHFFFAOYSA-N
XLogP3.21
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]methanesulfonamide
CID 1091853
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
2,3-dichloro-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220198
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]pyridine-3-carboxamide
CID 21229425
2-bromo-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220188
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2,4-dimethoxybenzamide
CID 17027052
3-[(2S)-butan-2-yl]oxy-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 29093949
2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 17220291
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-(2-fluorophenoxy)acetamide
CID 17220308
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538677) is 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(-n2nc3ccc(NC=C4C(=O)OC(C)(C)OC4=O)cc3n2)cc1Cl.
What is the InChIKey of 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DTINNSUWGAGSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-20(2)29-18(26)13(19(27)30-20)10-22-11-4-6-15-16(8-11)24-25(23-15)12-5-7-17(28-3)14(21)9-12/h4-10,22H,1-3H3.
What are the key properties of 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 428.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).