(E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide

C24H18N2O4 — CID 135906525

IUPAC(E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(C(c3ccccc3)c3ccccc3)c(O)c2c1
InChIInChI=1S/C24H18N2O4/c27-21(25-30)14-12-16-11-13-19-20(15-16)24(29)26(23(19)28)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,22,28-29H/b14-12+
InChIKeyQGDHRBJIGFANLF-WYMLVPIESA-N
MW398.42 g/mol
LogP5.00
Rot. Bonds5

About (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide

(E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide (PubChem CID 135906525) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide
PubChem CID135906525
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(C(c3ccccc3)c3ccccc3)c(O)c2c1
InChIInChI=1S/C24H18N2O4/c27-21(25-30)14-12-16-11-13-19-20(15-16)24(29)26(23(19)28)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,22,28-29H/b14-12+
InChIKeyQGDHRBJIGFANLF-WYMLVPIESA-N
XLogP5.00
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
The IUPAC name of (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide (CID 135906525) is (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide.
What is the SMILES notation for (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
The canonical SMILES for (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide is O=NC(=O)/C=C/c1ccc2c(O)n(C(c3ccccc3)c3ccccc3)c(O)c2c1.
What is the InChIKey of (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
The InChIKey is QGDHRBJIGFANLF-WYMLVPIESA-N. The full InChI is InChI=1S/C24H18N2O4/c27-21(25-30)14-12-16-11-13-19-20(15-16)24(29)26(23(19)28)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,22,28-29H/b14-12+.
What are the key properties of (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
(E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide has a molecular weight of 398.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-benzhydryl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide is sourced from PubChem (CID 135906525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).