(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C18H16BrNO4 — CID 26188034

IUPAC(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H16BrNO4/c1-12(21)20-15-5-7-16(8-6-15)24-18(22)10-3-13-11-14(19)4-9-17(13)23-2/h3-11H,1-2H3,(H,20,21)/b10-3+
InChIKeyVUQBVPROVPVELN-XCVCLJGOSA-N
MW390.23 g/mol
LogP4.03
Rot. Bonds5

About (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 26188034) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID26188034
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H16BrNO4/c1-12(21)20-15-5-7-16(8-6-15)24-18(22)10-3-13-11-14(19)4-9-17(13)23-2/h3-11H,1-2H3,(H,20,21)/b10-3+
InChIKeyVUQBVPROVPVELN-XCVCLJGOSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.03
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-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate
CID 7452463
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 26188034) is (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is VUQBVPROVPVELN-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-12(21)20-15-5-7-16(8-6-15)24-18(22)10-3-13-11-14(19)4-9-17(13)23-2/h3-11H,1-2H3,(H,20,21)/b10-3+.
What are the key properties of (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 390.23 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 26188034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).