(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

C24H17N3O3 — CID 18863326

IUPAC(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc3noc(-c4ccccc4)c3c2)c1
InChIInChI=1S/C24H17N3O3/c1-29-20-9-5-8-19(14-20)26-24(28)18(15-25)12-16-10-11-22-21(13-16)23(30-27-22)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)/b18-12+
InChIKeyJFVWVHLDWVIMBI-LDADJPATSA-N
MW395.42 g/mol
LogP5.05
Rot. Bonds5

About (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (PubChem CID 18863326) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
PubChem CID18863326
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc3noc(-c4ccccc4)c3c2)c1
InChIInChI=1S/C24H17N3O3/c1-29-20-9-5-8-19(14-20)26-24(28)18(15-25)12-16-10-11-22-21(13-16)23(30-27-22)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)/b18-12+
InChIKeyJFVWVHLDWVIMBI-LDADJPATSA-N
XLogP5.05
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-N-phenyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709558
2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709563
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 18863807
(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-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 6196888
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18863299
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
CID 4710345
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (CID 18863326) is (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2ccc3noc(-c4ccccc4)c3c2)c1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is JFVWVHLDWVIMBI-LDADJPATSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-29-20-9-5-8-19(14-20)26-24(28)18(15-25)12-16-10-11-22-21(13-16)23(30-27-22)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)/b18-12+.
What are the key properties of (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 395.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 18863326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).