3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C18H13ClINO3 — CID 110583908

IUPAC3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Cl)C(=O)N(c2ccc(I)cc2C)C1=O
InChIInChI=1S/C18H13ClINO3/c1-10-9-11(20)7-8-13(10)21-17(22)15(16(19)18(21)23)12-5-3-4-6-14(12)24-2/h3-9H,1-2H3
InChIKeyQUSBGCVHVMVBQC-UHFFFAOYSA-N
MW453.66 g/mol
LogP4.13
Rot. Bonds3

About 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110583908) has the molecular formula C18H13ClINO3 and a molecular weight of 453.66 g/mol. Its IUPAC name is 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110583908
Molecular FormulaC18H13ClINO3
Molecular Weight453.66 g/mol
Exact Mass452.96
IUPAC Name3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Cl)C(=O)N(c2ccc(I)cc2C)C1=O
InChIInChI=1S/C18H13ClINO3/c1-10-9-11(20)7-8-13(10)21-17(22)15(16(19)18(21)23)12-5-3-4-6-14(12)24-2/h3-9H,1-2H3
InChIKeyQUSBGCVHVMVBQC-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110583908) is 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Cl)C(=O)N(c2ccc(I)cc2C)C1=O.
What is the InChIKey of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is QUSBGCVHVMVBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClINO3/c1-10-9-11(20)7-8-13(10)21-17(22)15(16(19)18(21)23)12-5-3-4-6-14(12)24-2/h3-9H,1-2H3.
What are the key properties of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 453.66 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-iodo-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110583908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).