N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide

C19H18INO3 — CID 4902837

IUPACN-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C)(C(=O)Nc1ccc(I)cc1C)OC2=O
InChIInChI=1S/C19H18INO3/c1-11-4-6-15-13(8-11)10-19(3,24-17(15)22)18(23)21-16-7-5-14(20)9-12(16)2/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyCIWSCTGMAIYTQL-UHFFFAOYSA-N
MW435.26 g/mol
LogP4.02
Rot. Bonds2

About N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide

N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4902837) has the molecular formula C19H18INO3 and a molecular weight of 435.26 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4902837
Molecular FormulaC19H18INO3
Molecular Weight435.26 g/mol
Exact Mass435.03
IUPAC NameN-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C)(C(=O)Nc1ccc(I)cc1C)OC2=O
InChIInChI=1S/C19H18INO3/c1-11-4-6-15-13(8-11)10-19(3,24-17(15)22)18(23)21-16-7-5-14(20)9-12(16)2/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyCIWSCTGMAIYTQL-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide (CID 4902837) is N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide is Cc1ccc2c(c1)CC(C)(C(=O)Nc1ccc(I)cc1C)OC2=O.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is CIWSCTGMAIYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO3/c1-11-4-6-15-13(8-11)10-19(3,24-17(15)22)18(23)21-16-7-5-14(20)9-12(16)2/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 435.26 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4902837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).