N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C34H23N3O4 — CID 4061095

IUPACN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccccc1-c1nc2c(ccc3ccccc32)o1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H23N3O4/c38-31(28(20-21-10-2-1-3-11-21)37-33(39)24-14-6-7-15-25(24)34(37)40)35-27-17-9-8-16-26(27)32-36-30-23-13-5-4-12-22(23)18-19-29(30)41-32/h1-19,28H,20H2,(H,35,38)
InChIKeyQUUGLGQTXVWQQT-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.49
Rot. Bonds6

About N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 4061095) has the molecular formula C34H23N3O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID4061095
Molecular FormulaC34H23N3O4
Molecular Weight537.58 g/mol
Exact Mass537.17
IUPAC NameN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccccc1-c1nc2c(ccc3ccccc32)o1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H23N3O4/c38-31(28(20-21-10-2-1-3-11-21)37-33(39)24-14-6-7-15-25(24)34(37)40)35-27-17-9-8-16-26(27)32-36-30-23-13-5-4-12-22(23)18-19-29(30)41-32/h1-19,28H,20H2,(H,35,38)
InChIKeyQUUGLGQTXVWQQT-UHFFFAOYSA-N
XLogP6.49
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
N-(1-benzylbenzotriazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 175436196
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(4-ethylphenoxy)acetamide
CID 4162478
2-(1,3-dioxoisoindol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 2787785
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 3678257
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-phenyl-1,2-oxazol-5-yl)propanamide
CID 42946350
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3258462

Frequently Asked Questions

What is the IUPAC name of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 4061095) is N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is O=C(Nc1ccccc1-c1nc2c(ccc3ccccc32)o1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is QUUGLGQTXVWQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O4/c38-31(28(20-21-10-2-1-3-11-21)37-33(39)24-14-6-7-15-25(24)34(37)40)35-27-17-9-8-16-26(27)32-36-30-23-13-5-4-12-22(23)18-19-29(30)41-32/h1-19,28H,20H2,(H,35,38).
What are the key properties of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 537.58 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 4061095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).