2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C17H12ClNO6 — CID 983705

IUPAC2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(OC)cc1Cl
InChIInChI=1S/C17H12ClNO6/c1-24-13-7-12(14(25-2)6-11(13)18)19-15(20)9-4-3-8(17(22)23)5-10(9)16(19)21/h3-7H,1-2H3,(H,22,23)
InChIKeyBBBLGNDYZZMVSP-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.86
Rot. Bonds4

About 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 983705) has the molecular formula C17H12ClNO6 and a molecular weight of 361.74 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID983705
Molecular FormulaC17H12ClNO6
Molecular Weight361.74 g/mol
Exact Mass361.04
IUPAC Name2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(OC)cc1Cl
InChIInChI=1S/C17H12ClNO6/c1-24-13-7-12(14(25-2)6-11(13)18)19-15(20)9-4-3-8(17(22)23)5-10(9)16(19)21/h3-7H,1-2H3,(H,22,23)
InChIKeyBBBLGNDYZZMVSP-UHFFFAOYSA-N
XLogP2.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110707
2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 761478
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23852827
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 983705) is 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is COc1cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(OC)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is BBBLGNDYZZMVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6/c1-24-13-7-12(14(25-2)6-11(13)18)19-15(20)9-4-3-8(17(22)23)5-10(9)16(19)21/h3-7H,1-2H3,(H,22,23).
What are the key properties of 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 361.74 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 983705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).