methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

C23H22ClNO5 — CID 6482043

IUPACmethyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C23H22ClNO5/c1-28-21(26)10-5-4-9-18(16-8-6-7-15(11-16)14-25)17-12-19(23(27)30-3)22(29-2)20(24)13-17/h6-9,11-13H,4-5,10H2,1-3H3/b18-9+
InChIKeyOEUVRNOGDFBELT-GIJQJNRQSA-N
MW427.88 g/mol
LogP4.78
Rot. Bonds8

About methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 6482043) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
PubChem CID6482043
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Namemethyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C23H22ClNO5/c1-28-21(26)10-5-4-9-18(16-8-6-7-15(11-16)14-25)17-12-19(23(27)30-3)22(29-2)20(24)13-17/h6-9,11-13H,4-5,10H2,1-3H3/b18-9+
InChIKeyOEUVRNOGDFBELT-GIJQJNRQSA-N
XLogP4.78
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (CID 6482043) is methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate is COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The InChIKey is OEUVRNOGDFBELT-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-28-21(26)10-5-4-9-18(16-8-6-7-15(11-16)14-25)17-12-19(23(27)30-3)22(29-2)20(24)13-17/h6-9,11-13H,4-5,10H2,1-3H3/b18-9+.
What are the key properties of methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 427.88 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 6482043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).