methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate

C21H22Cl2O4 — CID 5327763

IUPACmethyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate
SMILESCOC(=O)CCC/C(=C\c1ccc(OC)c(Cl)c1)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H22Cl2O4/c1-25-19-9-7-14(12-17(19)22)11-15(5-4-6-21(24)27-3)16-8-10-20(26-2)18(23)13-16/h7-13H,4-6H2,1-3H3/b15-11+
InChIKeyVHISYSGSIPFWDE-RVDMUPIBSA-N
MW409.31 g/mol
LogP5.89
Rot. Bonds8

About methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate

methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate (PubChem CID 5327763) has the molecular formula C21H22Cl2O4 and a molecular weight of 409.31 g/mol. Its IUPAC name is methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate
PubChem CID5327763
Molecular FormulaC21H22Cl2O4
Molecular Weight409.31 g/mol
Exact Mass408.09
IUPAC Namemethyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate
SMILESCOC(=O)CCC/C(=C\c1ccc(OC)c(Cl)c1)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H22Cl2O4/c1-25-19-9-7-14(12-17(19)22)11-15(5-4-6-21(24)27-3)16-8-10-20(26-2)18(23)13-16/h7-13H,4-6H2,1-3H3/b15-11+
InChIKeyVHISYSGSIPFWDE-RVDMUPIBSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate?
The IUPAC name of methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate (CID 5327763) is methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate.
What is the SMILES notation for methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate?
The canonical SMILES for methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate is COC(=O)CCC/C(=C\c1ccc(OC)c(Cl)c1)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate?
The InChIKey is VHISYSGSIPFWDE-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H22Cl2O4/c1-25-19-9-7-14(12-17(19)22)11-15(5-4-6-21(24)27-3)16-8-10-20(26-2)18(23)13-16/h7-13H,4-6H2,1-3H3/b15-11+.
What are the key properties of methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate?
methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate has a molecular weight of 409.31 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,6-bis(3-chloro-4-methoxyphenyl)hex-5-enoate is sourced from PubChem (CID 5327763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).