3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione

C21H20ClNO6 — CID 110583714

IUPAC3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Cl)=C(c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C21H20ClNO6/c1-26-14-7-5-12(9-16(14)28-3)11-23-20(24)18(19(22)21(23)25)13-6-8-15(27-2)17(10-13)29-4/h5-10H,11H2,1-4H3
InChIKeySCZUCCUJOHQJRA-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.24
Rot. Bonds7

About 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione

3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110583714) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
PubChem CID110583714
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Cl)=C(c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C21H20ClNO6/c1-26-14-7-5-12(9-16(14)28-3)11-23-20(24)18(19(22)21(23)25)13-6-8-15(27-2)17(10-13)29-4/h5-10H,11H2,1-4H3
InChIKeySCZUCCUJOHQJRA-UHFFFAOYSA-N
XLogP3.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
3-chloro-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110583682
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
3-chloro-4-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110583680
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110583712
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110563867
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
1-[(3,4-dimethoxyphenyl)methyl]-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557002
3-(3,4-dimethoxyphenyl)-4-(N-methylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110563883
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110583659
1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110596883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione (CID 110583714) is 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Cl)=C(c3ccc(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is SCZUCCUJOHQJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-26-14-7-5-12(9-16(14)28-3)11-23-20(24)18(19(22)21(23)25)13-6-8-15(27-2)17(10-13)29-4/h5-10H,11H2,1-4H3.
What are the key properties of 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione?
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 417.85 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).