(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C21H23NO3 — CID 8569512

IUPAC(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C21H23NO3/c1-20(2,3)15-9-11-16(12-10-15)22-19(24)21(4)13-14-7-5-6-8-17(14)18(23)25-21/h5-12H,13H2,1-4H3,(H,22,24)/t21-/m0/s1
InChIKeyPTTREQMHPUBHOJ-NRFANRHFSA-N
MW337.42 g/mol
LogP4.09
Rot. Bonds2

About (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 8569512) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID8569512
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C21H23NO3/c1-20(2,3)15-9-11-16(12-10-15)22-19(24)21(4)13-14-7-5-6-8-17(14)18(23)25-21/h5-12H,13H2,1-4H3,(H,22,24)/t21-/m0/s1
InChIKeyPTTREQMHPUBHOJ-NRFANRHFSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 2147655
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 8569512) is (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC(C)(C)c1ccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is PTTREQMHPUBHOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO3/c1-20(2,3)15-9-11-16(12-10-15)22-19(24)21(4)13-14-7-5-6-8-17(14)18(23)25-21/h5-12H,13H2,1-4H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 8569512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).