methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate

C19H18Cl4O4 — CID 160802839

IUPACmethyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(Cl)c(Cl)c1.COC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O2.C9H8Cl2O2/c1-6(10(13)14-2)7-3-4-8(11)9(12)5-7;1-13-9(12)5-6-2-3-7(10)8(11)4-6/h3-6H,1-2H3;2-4H,5H2,1H3
InChIKeySDHQJGDZCWEMCX-UHFFFAOYSA-N
MW452.16 g/mol
LogP5.98
Rot. Bonds4

About methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate

methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate (PubChem CID 160802839) has the molecular formula C19H18Cl4O4 and a molecular weight of 452.16 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
PubChem CID160802839
Molecular FormulaC19H18Cl4O4
Molecular Weight452.16 g/mol
Exact Mass450.00
IUPAC Namemethyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(Cl)c(Cl)c1.COC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O2.C9H8Cl2O2/c1-6(10(13)14-2)7-3-4-8(11)9(12)5-7;1-13-9(12)5-6-2-3-7(10)8(11)4-6/h3-6H,1-2H3;2-4H,5H2,1H3
InChIKeySDHQJGDZCWEMCX-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.16
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 163934815
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 60766581
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329640
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
CID 103492991
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate (CID 160802839) is methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate is COC(=O)C(C)c1ccc(Cl)c(Cl)c1.COC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate?
The InChIKey is SDHQJGDZCWEMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2.C9H8Cl2O2/c1-6(10(13)14-2)7-3-4-8(11)9(12)5-7;1-13-9(12)5-6-2-3-7(10)8(11)4-6/h3-6H,1-2H3;2-4H,5H2,1H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate?
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate has a molecular weight of 452.16 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 160802839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).