[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate

C19H20Cl2O5 — CID 175220092

IUPAC[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate
SMILESCOc1cc(OC)cc(C(C)c2ccc(OC)c(OC(=O)C(Cl)Cl)c2)c1
InChIInChI=1S/C19H20Cl2O5/c1-11(13-7-14(23-2)10-15(8-13)24-3)12-5-6-16(25-4)17(9-12)26-19(22)18(20)21/h5-11,18H,1-4H3
InChIKeyZGARVPWQOGRUAS-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.57
Rot. Bonds7

About [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate

[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate (PubChem CID 175220092) has the molecular formula C19H20Cl2O5 and a molecular weight of 399.27 g/mol. Its IUPAC name is [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate
PubChem CID175220092
Molecular FormulaC19H20Cl2O5
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Name[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate
SMILESCOc1cc(OC)cc(C(C)c2ccc(OC)c(OC(=O)C(Cl)Cl)c2)c1
InChIInChI=1S/C19H20Cl2O5/c1-11(13-7-14(23-2)10-15(8-13)24-3)12-5-6-16(25-4)17(9-12)26-19(22)18(20)21/h5-11,18H,1-4H3
InChIKeyZGARVPWQOGRUAS-UHFFFAOYSA-N
XLogP4.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-(dimethylamino)acetate
CID 89122705
[2-methoxy-5-[1-(3-methoxy-4,5-dimethylphenyl)ethyl]phenyl] N,N-diethylcarbamate
CID 58329180
4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
CID 174965052
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
2-(3,5-dimethoxyphenoxy)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92685210
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]acetamide
CID 18890069
(S)-(3,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methanol
CID 129391240
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
1,2-dimethoxy-4-[1-(4-methylphenyl)ethyl]benzene
CID 57200665
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate
CID 146173874

Frequently Asked Questions

What is the IUPAC name of [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate?
The IUPAC name of [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate (CID 175220092) is [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate.
What is the SMILES notation for [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate?
The canonical SMILES for [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate is COc1cc(OC)cc(C(C)c2ccc(OC)c(OC(=O)C(Cl)Cl)c2)c1.
What is the InChIKey of [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate?
The InChIKey is ZGARVPWQOGRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O5/c1-11(13-7-14(23-2)10-15(8-13)24-3)12-5-6-16(25-4)17(9-12)26-19(22)18(20)21/h5-11,18H,1-4H3.
What are the key properties of [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate?
[5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate has a molecular weight of 399.27 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenyl] 2,2-dichloroacetate is sourced from PubChem (CID 175220092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).