ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate

C19H16Cl2N4O4 — CID 178058863

IUPACethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\N)c1ccc(Cl)c(Cl)c1)n1nnc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H16Cl2N4O4/c1-2-27-19(26)18(17(22)10-3-4-11(20)12(21)7-10)25-14-9-16-15(28-5-6-29-16)8-13(14)23-24-25/h3-4,7-9H,2,5-6,22H2,1H3/b18-17+
InChIKeyYIZLHTDWPOQGRF-ISLYRVAYSA-N
MW435.27 g/mol
LogP3.36
Rot. Bonds4

About ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate

ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate (PubChem CID 178058863) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate
PubChem CID178058863
Molecular FormulaC19H16Cl2N4O4
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Nameethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\N)c1ccc(Cl)c(Cl)c1)n1nnc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H16Cl2N4O4/c1-2-27-19(26)18(17(22)10-3-4-11(20)12(21)7-10)25-14-9-16-15(28-5-6-29-16)8-13(14)23-24-25/h3-4,7-9H,2,5-6,22H2,1H3/b18-17+
InChIKeyYIZLHTDWPOQGRF-ISLYRVAYSA-N
XLogP3.36
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate (CID 178058863) is ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate is CCOC(=O)/C(=C(\N)c1ccc(Cl)c(Cl)c1)n1nnc2cc3c(cc21)OCCO3.
What is the InChIKey of ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate?
The InChIKey is YIZLHTDWPOQGRF-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-2-27-19(26)18(17(22)10-3-4-11(20)12(21)7-10)25-14-9-16-15(28-5-6-29-16)8-13(14)23-24-25/h3-4,7-9H,2,5-6,22H2,1H3/b18-17+.
What are the key properties of ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate?
ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate has a molecular weight of 435.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(3,4-dichlorophenyl)-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzotriazol-3-yl)prop-2-enoate is sourced from PubChem (CID 178058863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).