(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide

C27H16ClN3O2 — CID 18863807

IUPAC(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc2noc(-c3ccc(Cl)cc3)c2c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H16ClN3O2/c28-22-9-6-19(7-10-22)26-24-14-17(5-12-25(24)31-33-26)13-21(16-29)27(32)30-23-11-8-18-3-1-2-4-20(18)15-23/h1-15H,(H,30,32)/b21-13+
InChIKeyWNJLEOUCIXZLJM-FYJGNVAPSA-N
MW449.90 g/mol
LogP6.85
Rot. Bonds4

About (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide

(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide (PubChem CID 18863807) has the molecular formula C27H16ClN3O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
PubChem CID18863807
Molecular FormulaC27H16ClN3O2
Molecular Weight449.90 g/mol
Exact Mass449.09
IUPAC Name(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc2noc(-c3ccc(Cl)cc3)c2c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H16ClN3O2/c28-22-9-6-19(7-10-22)26-24-14-17(5-12-25(24)31-33-26)13-21(16-29)27(32)30-23-11-8-18-3-1-2-4-20(18)15-23/h1-15H,(H,30,32)/b21-13+
InChIKeyWNJLEOUCIXZLJM-FYJGNVAPSA-N
XLogP6.85
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18863299
2-cyano-N-phenyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709558
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709563
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
CID 4710345
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4710349
(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 6196888
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 7084373
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide (CID 18863807) is (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide is N#C/C(=C\c1ccc2noc(-c3ccc(Cl)cc3)c2c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
The InChIKey is WNJLEOUCIXZLJM-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H16ClN3O2/c28-22-9-6-19(7-10-22)26-24-14-17(5-12-25(24)31-33-26)13-21(16-29)27(32)30-23-11-8-18-3-1-2-4-20(18)15-23/h1-15H,(H,30,32)/b21-13+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide has a molecular weight of 449.90 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 18863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).