(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C17H15NO4 — CID 146213732

IUPAC(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H15NO4/c1-12(19)21-15-7-2-13(3-8-15)4-11-17(20)22-16-9-5-14(18)6-10-16/h2-11H,18H2,1H3/b11-4+
InChIKeyWYWYDEXEEFZECP-NYYWCZLTSA-N
MW297.31 g/mol
LogP2.81
Rot. Bonds4

About (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate

(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 146213732) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID146213732
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H15NO4/c1-12(19)21-15-7-2-13(3-8-15)4-11-17(20)22-16-9-5-14(18)6-10-16/h2-11H,18H2,1H3/b11-4+
InChIKeyWYWYDEXEEFZECP-NYYWCZLTSA-N
XLogP2.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 58870921
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
CID 174578586
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-aminophenyl) acetate;nitrous acid
CID 174579192
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 146213732) is (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is WYWYDEXEEFZECP-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12(19)21-15-7-2-13(3-8-15)4-11-17(20)22-16-9-5-14(18)6-10-16/h2-11H,18H2,1H3/b11-4+.
What are the key properties of (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 146213732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).