N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide

C26H24N2O4 — CID 172613814

IUPACN-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)c1cccc2c1CN(C(=O)c1cc(C)c(O)cc1O)C2
InChIInChI=1S/C26H24N2O4/c1-3-25(31)28(14-18-8-5-4-6-9-18)22-11-7-10-19-15-27(16-21(19)22)26(32)20-12-17(2)23(29)13-24(20)30/h3-13,29-30H,1,14-16H2,2H3
InChIKeyLYQINARSUQMLLW-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.28
Rot. Bonds5

About N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide

N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide (PubChem CID 172613814) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide
PubChem CID172613814
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC NameN-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)c1cccc2c1CN(C(=O)c1cc(C)c(O)cc1O)C2
InChIInChI=1S/C26H24N2O4/c1-3-25(31)28(14-18-8-5-4-6-9-18)22-11-7-10-19-15-27(16-21(19)22)26(32)20-12-17(2)23(29)13-24(20)30/h3-13,29-30H,1,14-16H2,2H3
InChIKeyLYQINARSUQMLLW-UHFFFAOYSA-N
XLogP4.28
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.28
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-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
CID 172614169
(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-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
CID 172614080
(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
(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
CID 172613979
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
CID 172614171
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172614098
N-[[2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]methyl]prop-2-enamide
CID 172613941
N-(2-fluoro-3-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 166419917
N-benzyl-N-[1-(4-methylphenyl)ethenyl]prop-2-enamide
CID 175521357
N-(9H-fluoren-1-yl)-N-propylprop-2-enamide
CID 150861275
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide?
The IUPAC name of N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide (CID 172613814) is N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide.
What is the SMILES notation for N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide?
The canonical SMILES for N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide is C=CC(=O)N(Cc1ccccc1)c1cccc2c1CN(C(=O)c1cc(C)c(O)cc1O)C2.
What is the InChIKey of N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide?
The InChIKey is LYQINARSUQMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-25(31)28(14-18-8-5-4-6-9-18)22-11-7-10-19-15-27(16-21(19)22)26(32)20-12-17(2)23(29)13-24(20)30/h3-13,29-30H,1,14-16H2,2H3.
What are the key properties of N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide?
N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide has a molecular weight of 428.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]prop-2-enamide is sourced from PubChem (CID 172613814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).