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

C16H12ClN3O3 — CID 135358693

IUPACmethyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Oc2ccccc2)cc1Cl)N=[N+]=[N-]
InChIInChI=1S/C16H12ClN3O3/c1-22-16(21)15(19-20-18)9-11-7-8-13(10-14(11)17)23-12-5-3-2-4-6-12/h2-10H,1H3/b15-9+
InChIKeyZTYPVYOUUUSBDC-OQLLNIDSSA-N
MW329.74 g/mol
LogP4.96
Rot. Bonds5

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

methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate (PubChem CID 135358693) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
PubChem CID135358693
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Namemethyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Oc2ccccc2)cc1Cl)N=[N+]=[N-]
InChIInChI=1S/C16H12ClN3O3/c1-22-16(21)15(19-20-18)9-11-7-8-13(10-14(11)17)23-12-5-3-2-4-6-12/h2-10H,1H3/b15-9+
InChIKeyZTYPVYOUUUSBDC-OQLLNIDSSA-N
XLogP4.96
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 54.96
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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Related Compounds

methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
CID 135358812
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
CID 86587267
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
methyl (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoate
CID 134971768
methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate
CID 102087708
methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol
CID 157480353

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate (CID 135358693) is methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate is COC(=O)/C(=C\c1ccc(Oc2ccccc2)cc1Cl)N=[N+]=[N-].
What is the InChIKey of methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate?
The InChIKey is ZTYPVYOUUUSBDC-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-22-16(21)15(19-20-18)9-11-7-8-13(10-14(11)17)23-12-5-3-2-4-6-12/h2-10H,1H3/b15-9+.
What are the key properties of methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate?
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate has a molecular weight of 329.74 g/mol, XLogP of 4.96, 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-(2-chloro-4-phenoxyphenyl)prop-2-enoate is sourced from PubChem (CID 135358693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).