N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C20H21NO3 — CID 43024444

IUPACN-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H21NO3/c1-20(2,3)15-10-6-7-11-16(15)21-18(22)17-12-13-8-4-5-9-14(13)19(23)24-17/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyAHLKSPUZRDOQEC-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds2

About N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 43024444) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID43024444
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H21NO3/c1-20(2,3)15-10-6-7-11-16(15)21-18(22)17-12-13-8-4-5-9-14(13)19(23)24-17/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyAHLKSPUZRDOQEC-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 41093830
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
(3R)-N-(1H-indol-4-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94797600
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 43024444) is N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is CC(C)(C)c1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1.
What is the InChIKey of N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is AHLKSPUZRDOQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)15-10-6-7-11-16(15)21-18(22)17-12-13-8-4-5-9-14(13)19(23)24-17/h4-11,17H,12H2,1-3H3,(H,21,22).
What are the key properties of N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 43024444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).