(E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide

C20H20BrN3O4 — CID 6882727

IUPAC(E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC
InChIInChI=1S/C20H20BrN3O4/c1-27-17-6-4-3-5-14(17)7-10-19(25)22-13-20(26)24-23-12-15-11-16(21)8-9-18(15)28-2/h3-12H,13H2,1-2H3,(H,22,25)(H,24,26)/b10-7+,23-12+
InChIKeyHNEKRFVNZRSTDT-FHWCKMEISA-N
MW446.30 g/mol
LogP2.75
Rot. Bonds8

About (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 6882727) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID6882727
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name(E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC
InChIInChI=1S/C20H20BrN3O4/c1-27-17-6-4-3-5-14(17)7-10-19(25)22-13-20(26)24-23-12-15-11-16(21)8-9-18(15)28-2/h3-12H,13H2,1-2H3,(H,22,25)(H,24,26)/b10-7+,23-12+
InChIKeyHNEKRFVNZRSTDT-FHWCKMEISA-N
XLogP2.75
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 6882727) is (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC.
What is the InChIKey of (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is HNEKRFVNZRSTDT-FHWCKMEISA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-27-17-6-4-3-5-14(17)7-10-19(25)22-13-20(26)24-23-12-15-11-16(21)8-9-18(15)28-2/h3-12H,13H2,1-2H3,(H,22,25)(H,24,26)/b10-7+,23-12+.
What are the key properties of (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 446.30 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6882727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).