5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid

C12H10Cl2O4 — CID 141385266

IUPAC5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid
SMILESCC1(C)OC(C(=O)O)=C(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C12H10Cl2O4/c1-12(2)17-9(10(18-12)11(15)16)7-4-3-6(13)5-8(7)14/h3-5H,1-2H3,(H,15,16)
InChIKeyMMERLASIIVCYGB-UHFFFAOYSA-N
MW289.11 g/mol
LogP3.53
Rot. Bonds2

About 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid

5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid (PubChem CID 141385266) has the molecular formula C12H10Cl2O4 and a molecular weight of 289.11 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid
PubChem CID141385266
Molecular FormulaC12H10Cl2O4
Molecular Weight289.11 g/mol
Exact Mass288.00
IUPAC Name5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid
SMILESCC1(C)OC(C(=O)O)=C(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C12H10Cl2O4/c1-12(2)17-9(10(18-12)11(15)16)7-4-3-6(13)5-8(7)14/h3-5H,1-2H3,(H,15,16)
InChIKeyMMERLASIIVCYGB-UHFFFAOYSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
3-(2,4-dichlorophenyl)-4-methyl-1,2-oxazole-5-carboxylic acid
CID 82362315
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
3-(2,4-dichlorophenyl)-1,2,4-thiadiazole-5-carboxylic acid
CID 22229255
2-(2,4-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
CID 172914048
2-(2,4-dichlorophenyl)-5-methylpyridine-4-carboxylic acid
CID 118824898
carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene
CID 118954379
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
3-amino-5-(2,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
CID 83035980
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid?
The IUPAC name of 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid (CID 141385266) is 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid is CC1(C)OC(C(=O)O)=C(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid?
The InChIKey is MMERLASIIVCYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O4/c1-12(2)17-9(10(18-12)11(15)16)7-4-3-6(13)5-8(7)14/h3-5H,1-2H3,(H,15,16).
What are the key properties of 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid?
5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid has a molecular weight of 289.11 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxole-4-carboxylic acid is sourced from PubChem (CID 141385266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).