3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H27ClN2O6 — CID 3769181

IUPAC3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C21
InChIInChI=1S/C25H27ClN2O6/c1-5-13(3)25(24(32)33)19-18(20(27-25)15-7-6-8-17(34-4)21(15)29)22(30)28(23(19)31)14-10-9-12(2)16(26)11-14/h6-11,13,18-20,27,29H,5H2,1-4H3,(H,32,33)
InChIKeyLQTBDMCZZGJAFW-UHFFFAOYSA-N
MW486.95 g/mol
LogP3.68
Rot. Bonds6

About 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3769181) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3769181
Molecular FormulaC25H27ClN2O6
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C21
InChIInChI=1S/C25H27ClN2O6/c1-5-13(3)25(24(32)33)19-18(20(27-25)15-7-6-8-17(34-4)21(15)29)22(30)28(23(19)31)14-10-9-12(2)16(26)11-14/h6-11,13,18-20,27,29H,5H2,1-4H3,(H,32,33)
InChIKeyLQTBDMCZZGJAFW-UHFFFAOYSA-N
XLogP3.68
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-5-(2,6-diethylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5171238
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778052
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778041
1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751219
5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3486976
5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3353905
(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291497
(1S,3S,3aR,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767036
5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3863682
5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3766385
1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3472450
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501253

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3769181) is 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C21.
What is the InChIKey of 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LQTBDMCZZGJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O6/c1-5-13(3)25(24(32)33)19-18(20(27-25)15-7-6-8-17(34-4)21(15)29)22(30)28(23(19)31)14-10-9-12(2)16(26)11-14/h6-11,13,18-20,27,29H,5H2,1-4H3,(H,32,33).
What are the key properties of 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 486.95 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3769181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).