[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate

C15H17ClO4 — CID 53467485

IUPAC[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate
SMILESC=CC/C(Cl)=C(/OC(C)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H17ClO4/c1-5-6-12(16)15(20-10(2)17)11-7-8-13(18-3)14(9-11)19-4/h5,7-9H,1,6H2,2-4H3/b15-12-
InChIKeyKPHZLULIONNWQA-QINSGFPZSA-N
MW296.75 g/mol
LogP3.75
Rot. Bonds6

About [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate

[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate (PubChem CID 53467485) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate.

Molecular Properties

Compound Name[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate
PubChem CID53467485
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate
SMILESC=CC/C(Cl)=C(/OC(C)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H17ClO4/c1-5-6-12(16)15(20-10(2)17)11-7-8-13(18-3)14(9-11)19-4/h5,7-9H,1,6H2,2-4H3/b15-12-
InChIKeyKPHZLULIONNWQA-QINSGFPZSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
N-benzyl-N-[(1Z)-1,2-bis(3,4-dimethoxyphenyl)penta-1,4-dienyl]acetamide
CID 11134690
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
3,4-dimethoxy-N-[2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 35018344
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
(2E)-2-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid
CID 88648997

Frequently Asked Questions

What is the IUPAC name of [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate?
The IUPAC name of [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate (CID 53467485) is [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate.
What is the SMILES notation for [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate?
The canonical SMILES for [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate is C=CC/C(Cl)=C(/OC(C)=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate?
The InChIKey is KPHZLULIONNWQA-QINSGFPZSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-5-6-12(16)15(20-10(2)17)11-7-8-13(18-3)14(9-11)19-4/h5,7-9H,1,6H2,2-4H3/b15-12-.
What are the key properties of [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate?
[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate has a molecular weight of 296.75 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate is sourced from PubChem (CID 53467485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).