(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone

C20H23ClN2O3 — CID 172613799

IUPAC(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCNc1c(Cl)ccc2c1CN(C(=O)c1cc(C(C)(C)C)c(O)cc1O)C2
InChIInChI=1S/C20H23ClN2O3/c1-20(2,3)14-7-12(16(24)8-17(14)25)19(26)23-9-11-5-6-15(21)18(22-4)13(11)10-23/h5-8,22,24-25H,9-10H2,1-4H3
InChIKeyFXKGRLIFCVMWLA-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.25
Rot. Bonds2

About (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone

(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 172613799) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID172613799
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCNc1c(Cl)ccc2c1CN(C(=O)c1cc(C(C)(C)C)c(O)cc1O)C2
InChIInChI=1S/C20H23ClN2O3/c1-20(2,3)14-7-12(16(24)8-17(14)25)19(26)23-9-11-5-6-15(21)18(22-4)13(11)10-23/h5-8,22,24-25H,9-10H2,1-4H3
InChIKeyFXKGRLIFCVMWLA-UHFFFAOYSA-N
XLogP4.25
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone with MolForge

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Related Compounds

(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172613754
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
CID 172613941
[5-(2,4-dichloroanilino)-2,4-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 86294738
(5-chloro-2,4-dihydroxyphenyl)-piperidin-1-ylmethanone
CID 151443573
(4-chloro-2-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 15942376
1,3-dihydroisoindol-2-yl-(2,4-dihydroxyphenyl)methanone
CID 11955507
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid
CID 170966642
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone (CID 172613799) is (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone is CNc1c(Cl)ccc2c1CN(C(=O)c1cc(C(C)(C)C)c(O)cc1O)C2.
What is the InChIKey of (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is FXKGRLIFCVMWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-20(2,3)14-7-12(16(24)8-17(14)25)19(26)23-9-11-5-6-15(21)18(22-4)13(11)10-23/h5-8,22,24-25H,9-10H2,1-4H3.
What are the key properties of (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 374.87 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 172613799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).