N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide

C20H21NO3 — CID 4911830

IUPACN-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2(C)Cc3cc(C)ccc3C(=O)O2)c1
InChIInChI=1S/C20H21NO3/c1-12-5-6-17-15(8-12)11-20(4,24-18(17)22)19(23)21-16-9-13(2)7-14(3)10-16/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyICMHITHOYMIVKN-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.72
Rot. Bonds2

About N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide

N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4911830) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4911830
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2(C)Cc3cc(C)ccc3C(=O)O2)c1
InChIInChI=1S/C20H21NO3/c1-12-5-6-17-15(8-12)11-20(4,24-18(17)22)19(23)21-16-9-13(2)7-14(3)10-16/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyICMHITHOYMIVKN-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902937
3,6-dimethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 4976245
N-(4-iodo-2-methylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902837
(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710918
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4974992
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
(3R)-6-chloro-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 41092291
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
6-ethyl-N-(4-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4906092

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide (CID 4911830) is N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide is Cc1cc(C)cc(NC(=O)C2(C)Cc3cc(C)ccc3C(=O)O2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is ICMHITHOYMIVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-5-6-17-15(8-12)11-20(4,24-18(17)22)19(23)21-16-9-13(2)7-14(3)10-16/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4911830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).