(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C19H16N2O4 — CID 78779187

IUPAC(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-14(22)21-16-5-9-18(10-6-16)25-19(23)11-4-15-2-7-17(8-3-15)24-13-12-20/h2-11H,13H2,1H3,(H,21,22)/b11-4+
InChIKeyRCCIXGYIEXNJRP-NYYWCZLTSA-N
MW336.35 g/mol
LogP3.17
Rot. Bonds6

About (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 78779187) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID78779187
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-14(22)21-16-5-9-18(10-6-16)25-19(23)11-4-15-2-7-17(8-3-15)24-13-12-20/h2-11H,13H2,1H3,(H,21,22)/b11-4+
InChIKeyRCCIXGYIEXNJRP-NYYWCZLTSA-N
XLogP3.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
CID 102530857
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
(4-acetamidophenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 35737555
(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 158955701
(E)-N-(4-acetamidophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 7731956

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 78779187) is (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is CC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(OCC#N)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is RCCIXGYIEXNJRP-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-14(22)21-16-5-9-18(10-6-16)25-19(23)11-4-15-2-7-17(8-3-15)24-13-12-20/h2-11H,13H2,1H3,(H,21,22)/b11-4+.
What are the key properties of (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 336.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 78779187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).