N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide

C26H16Cl2N2O2 — CID 3258462

IUPACN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccccc1-c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C26H16Cl2N2O2/c27-18-12-9-17(21(28)15-18)11-14-24(31)29-22-8-4-3-7-20(22)26-30-25-19-6-2-1-5-16(19)10-13-23(25)32-26/h1-15H,(H,29,31)
InChIKeyDVJWFOVGXUZIIE-UHFFFAOYSA-N
MW459.33 g/mol
LogP7.61
Rot. Bonds4

About N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide

N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 3258462) has the molecular formula C26H16Cl2N2O2 and a molecular weight of 459.33 g/mol. Its IUPAC name is N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID3258462
Molecular FormulaC26H16Cl2N2O2
Molecular Weight459.33 g/mol
Exact Mass458.06
IUPAC NameN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccccc1-c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C26H16Cl2N2O2/c27-18-12-9-17(21(28)15-18)11-14-24(31)29-22-8-4-3-7-20(22)26-30-25-19-6-2-1-5-16(19)10-13-23(25)32-26/h1-15H,(H,29,31)
InChIKeyDVJWFOVGXUZIIE-UHFFFAOYSA-N
XLogP7.61
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17117145
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-iodobenzamide
CID 4188409
3-(2,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 700917
(E)-3-(2,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 700919
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2,5-dichlorobenzamide
CID 39380118
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5010027
(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496427
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6153578
3-(2-chlorophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 966049
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 4061095
methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 139188963
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083

Frequently Asked Questions

What is the IUPAC name of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide (CID 3258462) is N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccccc1-c1nc2c(ccc3ccccc32)o1.
What is the InChIKey of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is DVJWFOVGXUZIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N2O2/c27-18-12-9-17(21(28)15-18)11-14-24(31)29-22-8-4-3-7-20(22)26-30-25-19-6-2-1-5-16(19)10-13-23(25)32-26/h1-15H,(H,29,31).
What are the key properties of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 459.33 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 3258462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).