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

C24H20BrNO4 — CID 102530857

IUPAC(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
SMILESCC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C24H20BrNO4/c1-17(27)26-21-9-13-23(14-10-21)30-24(28)15-6-18-4-11-22(12-5-18)29-16-19-2-7-20(25)8-3-19/h2-15H,16H2,1H3,(H,26,27)/b15-6+
InChIKeyJNRZBWZWRYBKPX-GIDUJCDVSA-N
MW466.33 g/mol
LogP5.61
Rot. Bonds7

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

(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 102530857) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID102530857
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
SMILESCC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C24H20BrNO4/c1-17(27)26-21-9-13-23(14-10-21)30-24(28)15-6-18-4-11-22(12-5-18)29-16-19-2-7-20(25)8-3-19/h2-15H,16H2,1H3,(H,26,27)/b15-6+
InChIKeyJNRZBWZWRYBKPX-GIDUJCDVSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 51057674
3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea
CID 12893499
(4-acetamidophenyl) 2-(4-bromophenyl)acetate
CID 26188194
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 3696314
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate (CID 102530857) is (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate is CC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is JNRZBWZWRYBKPX-GIDUJCDVSA-N. The full InChI is InChI=1S/C24H20BrNO4/c1-17(27)26-21-9-13-23(14-10-21)30-24(28)15-6-18-4-11-22(12-5-18)29-16-19-2-7-20(25)8-3-19/h2-15H,16H2,1H3,(H,26,27)/b15-6+.
What are the key properties of (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate?
(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 466.33 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 102530857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).