(E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide

C18H17BrN2O5 — CID 72697866

IUPAC(E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NO)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O5/c1-25-16-10-12(3-9-17(22)21-24)2-8-15(16)26-11-18(23)20-14-6-4-13(19)5-7-14/h2-10,24H,11H2,1H3,(H,20,23)(H,21,22)/b9-3+
InChIKeyOJJAEFCMZLBQJR-YCRREMRBSA-N
MW421.25 g/mol
LogP2.99
Rot. Bonds7

About (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide (PubChem CID 72697866) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide
PubChem CID72697866
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name(E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NO)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O5/c1-25-16-10-12(3-9-17(22)21-24)2-8-15(16)26-11-18(23)20-14-6-4-13(19)5-7-14/h2-10,24H,11H2,1H3,(H,20,23)(H,21,22)/b9-3+
InChIKeyOJJAEFCMZLBQJR-YCRREMRBSA-N
XLogP2.99
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide (CID 72697866) is (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide is COc1cc(/C=C/C(=O)NO)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide?
The InChIKey is OJJAEFCMZLBQJR-YCRREMRBSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-25-16-10-12(3-9-17(22)21-24)2-8-15(16)26-11-18(23)20-14-6-4-13(19)5-7-14/h2-10,24H,11H2,1H3,(H,20,23)(H,21,22)/b9-3+.
What are the key properties of (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide has a molecular weight of 421.25 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 72697866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).