N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide

C22H14Cl2N2O2 — CID 3557316

IUPACN-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C22H14Cl2N2O2/c23-17-8-4-7-16(21(17)24)22-26-18-13-15(10-11-19(18)28-22)25-20(27)12-9-14-5-2-1-3-6-14/h1-13H,(H,25,27)
InChIKeyVLTZRKJEGGIZHK-UHFFFAOYSA-N
MW409.27 g/mol
LogP6.45
Rot. Bonds4

About N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide

N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 3557316) has the molecular formula C22H14Cl2N2O2 and a molecular weight of 409.27 g/mol. Its IUPAC name is N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
PubChem CID3557316
Molecular FormulaC22H14Cl2N2O2
Molecular Weight409.27 g/mol
Exact Mass408.04
IUPAC NameN-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C22H14Cl2N2O2/c23-17-8-4-7-16(21(17)24)22-26-18-13-15(10-11-19(18)28-22)25-20(27)12-9-14-5-2-1-3-6-14/h1-13H,(H,25,27)
InChIKeyVLTZRKJEGGIZHK-UHFFFAOYSA-N
XLogP6.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 56.45
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

N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17117145
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3927854
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3877808
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1397296
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-(methylamino)acetamide
CID 25211219
(E)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117175
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125081
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 2295909
(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5346255
5-bromo-N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 1361589
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4580223

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide (CID 3557316) is N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1.
What is the InChIKey of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is VLTZRKJEGGIZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2/c23-17-8-4-7-16(21(17)24)22-26-18-13-15(10-11-19(18)28-22)25-20(27)12-9-14-5-2-1-3-6-14/h1-13H,(H,25,27).
What are the key properties of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 409.27 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3557316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).