N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide

C18H16INO3 — CID 4902937

IUPACN-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C)(C(=O)Nc1ccc(I)cc1)OC2=O
InChIInChI=1S/C18H16INO3/c1-11-3-8-15-12(9-11)10-18(2,23-16(15)21)17(22)20-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyCKGXIDDYCPEZCV-UHFFFAOYSA-N
MW421.23 g/mol
LogP3.71
Rot. Bonds2

About N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide

N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4902937) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4902937
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC NameN-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc2c(c1)CC(C)(C(=O)Nc1ccc(I)cc1)OC2=O
InChIInChI=1S/C18H16INO3/c1-11-3-8-15-12(9-11)10-18(2,23-16(15)21)17(22)20-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyCKGXIDDYCPEZCV-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4911830
N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902837
3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 4976245
N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4974992
(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710918
N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4908139
6-ethyl-N-(4-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4906092
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide (CID 4902937) is N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide is Cc1ccc2c(c1)CC(C)(C(=O)Nc1ccc(I)cc1)OC2=O.
What is the InChIKey of N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is CKGXIDDYCPEZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO3/c1-11-3-8-15-12(9-11)10-18(2,23-16(15)21)17(22)20-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 421.23 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4902937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).