(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C25H19N3O4 — CID 24599431

IUPAC(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OCC#N
InChIInChI=1S/C25H19N3O4/c1-30-23-16-17(6-12-22(23)31-15-14-26)7-13-24(29)27-19-10-8-18(9-11-19)25-28-20-4-2-3-5-21(20)32-25/h2-13,16H,15H2,1H3,(H,27,29)/b13-7+
InChIKeyFEVRWDCPIMTBDA-NTUHNPAUSA-N
MW425.44 g/mol
LogP5.06
Rot. Bonds7

About (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 24599431) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID24599431
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OCC#N
InChIInChI=1S/C25H19N3O4/c1-30-23-16-17(6-12-22(23)31-15-14-26)7-13-24(29)27-19-10-8-18(9-11-19)25-28-20-4-2-3-5-21(20)32-25/h2-13,16H,15H2,1H3,(H,27,29)/b13-7+
InChIKeyFEVRWDCPIMTBDA-NTUHNPAUSA-N
XLogP5.06
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16580996
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide
CID 26380331

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 24599431) is (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OCC#N.
What is the InChIKey of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is FEVRWDCPIMTBDA-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-30-23-16-17(6-12-22(23)31-15-14-26)7-13-24(29)27-19-10-8-18(9-11-19)25-28-20-4-2-3-5-21(20)32-25/h2-13,16H,15H2,1H3,(H,27,29)/b13-7+.
What are the key properties of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 425.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 24599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).