methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate

C16H11Cl2N3O3 — CID 135358812

IUPACmethyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)c(Cl)c1Oc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C16H11Cl2N3O3/c1-23-16(22)13(20-21-19)9-10-7-8-12(17)14(18)15(10)24-11-5-3-2-4-6-11/h2-9H,1H3/b13-9+
InChIKeyXCSVUACQSHBPIR-UKTHLTGXSA-N
MW364.19 g/mol
LogP5.61
Rot. Bonds5

About methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate

methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate (PubChem CID 135358812) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
PubChem CID135358812
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Namemethyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)c(Cl)c1Oc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C16H11Cl2N3O3/c1-23-16(22)13(20-21-19)9-10-7-8-12(17)14(18)15(10)24-11-5-3-2-4-6-11/h2-9H,1H3/b13-9+
InChIKeyXCSVUACQSHBPIR-UKTHLTGXSA-N
XLogP5.61
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.19
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate (CID 135358812) is methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate is COC(=O)/C(=C\c1ccc(Cl)c(Cl)c1Oc1ccccc1)N=[N+]=[N-].
What is the InChIKey of methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate?
The InChIKey is XCSVUACQSHBPIR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c1-23-16(22)13(20-21-19)9-10-7-8-12(17)14(18)15(10)24-11-5-3-2-4-6-11/h2-9H,1H3/b13-9+.
What are the key properties of methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate?
methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate has a molecular weight of 364.19 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate is sourced from PubChem (CID 135358812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).