propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H17Cl2N3O3 — CID 58503850

IUPACpropan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H17Cl2N3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17/h3-13H,1-2H3/b8-7-
InChIKeyRPUBPDUTNUVBJQ-FPLPWBNLSA-N
MW418.28 g/mol
LogP5.47
Rot. Bonds6

About propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503850) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503850
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Namepropan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H17Cl2N3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17/h3-13H,1-2H3/b8-7-
InChIKeyRPUBPDUTNUVBJQ-FPLPWBNLSA-N
XLogP5.47
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503850) is propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is RPUBPDUTNUVBJQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17/h3-13H,1-2H3/b8-7-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 418.28 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).