(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide

C22H23Cl2N3O3 — CID 172613754

IUPAC(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
SMILESCc1c(C(=O)N2Cc3ccc(Cl)c(NC(=O)/C=C/CN(C)C)c3C2)ccc(O)c1Cl
InChIInChI=1S/C22H23Cl2N3O3/c1-13-15(7-9-18(28)20(13)24)22(30)27-11-14-6-8-17(23)21(16(14)12-27)25-19(29)5-4-10-26(2)3/h4-9,28H,10-12H2,1-3H3,(H,25,29)/b5-4+
InChIKeySHAUHZUWYJWZTQ-SNAWJCMRSA-N
MW448.35 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 172613754) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
PubChem CID172613754
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Name(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
SMILESCc1c(C(=O)N2Cc3ccc(Cl)c(NC(=O)/C=C/CN(C)C)c3C2)ccc(O)c1Cl
InChIInChI=1S/C22H23Cl2N3O3/c1-13-15(7-9-18(28)20(13)24)22(30)27-11-14-6-8-17(23)21(16(14)12-27)25-19(29)5-4-10-26(2)3/h4-9,28H,10-12H2,1-3H3,(H,25,29)/b5-4+
InChIKeySHAUHZUWYJWZTQ-SNAWJCMRSA-N
XLogP4.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
(5-tert-butyl-2,4-dihydroxyphenyl)-[5-chloro-4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613799
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
CID 172614169
(E)-N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614154
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
CID 172614171
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
CID 172614091
(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172614199
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
CID 172614080
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide (CID 172613754) is (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide is Cc1c(C(=O)N2Cc3ccc(Cl)c(NC(=O)/C=C/CN(C)C)c3C2)ccc(O)c1Cl.
What is the InChIKey of (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SHAUHZUWYJWZTQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-13-15(7-9-18(28)20(13)24)22(30)27-11-14-6-8-17(23)21(16(14)12-27)25-19(29)5-4-10-26(2)3/h4-9,28H,10-12H2,1-3H3,(H,25,29)/b5-4+.
What are the key properties of (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 448.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 172613754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).