2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid

C12H12Cl2O4 — CID 154090124

IUPAC2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
SMILESCCCC(=O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H12Cl2O4/c1-2-3-10(15)7-4-8(13)12(9(14)5-7)18-6-11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyCMBOORUGSANSNL-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.44
Rot. Bonds6

About 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid

2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid (PubChem CID 154090124) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
PubChem CID154090124
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
SMILESCCCC(=O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H12Cl2O4/c1-2-3-10(15)7-4-8(13)12(9(14)5-7)18-6-11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyCMBOORUGSANSNL-UHFFFAOYSA-N
XLogP3.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid
CID 173435683
4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid
CID 82550795
1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 91656871
2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126069972
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
1-(3-chloro-4,5-dimethoxyphenyl)-2-propoxyethanone
CID 79567841
2-[2,6-dichloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126246549
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid?
The IUPAC name of 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid (CID 154090124) is 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid.
What is the SMILES notation for 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid?
The canonical SMILES for 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid is CCCC(=O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid?
The InChIKey is CMBOORUGSANSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-2-3-10(15)7-4-8(13)12(9(14)5-7)18-6-11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid?
2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid has a molecular weight of 291.13 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid is sourced from PubChem (CID 154090124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).