[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C23H18BrN3O6 — CID 6871607

IUPAC[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(CNC(=O)c1ccccc1O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIInChI=1S/C23H18BrN3O6/c24-16-7-9-20(33-22(30)10-8-17-4-3-11-32-17)15(12-16)13-26-27-21(29)14-25-23(31)18-5-1-2-6-19(18)28/h1-13,28H,14H2,(H,25,31)(H,27,29)/b10-8+,26-13+
InChIKeyWEXVUGIGQBDHQT-QQCFEHSUSA-N
MW512.32 g/mol
LogP3.25
Rot. Bonds8

About [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6871607) has the molecular formula C23H18BrN3O6 and a molecular weight of 512.32 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6871607
Molecular FormulaC23H18BrN3O6
Molecular Weight512.32 g/mol
Exact Mass511.04
IUPAC Name[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(CNC(=O)c1ccccc1O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIInChI=1S/C23H18BrN3O6/c24-16-7-9-20(33-22(30)10-8-17-4-3-11-32-17)15(12-16)13-26-27-21(29)14-25-23(31)18-5-1-2-6-19(18)28/h1-13,28H,14H2,(H,25,31)(H,27,29)/b10-8+,26-13+
InChIKeyWEXVUGIGQBDHQT-QQCFEHSUSA-N
XLogP3.25
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.32
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N'-[(E)-furan-3-ylmethylidene]-2-hydroxybenzohydrazide
CID 25252621
(E)-N-(2-(2-(2-(benzyloxy)-5-bromobenzylidene)hydrazinyl)-2-oxoethyl)-3-fluorobenzamide
CID 6882731
3-Furan-2-yl-acrylic acid 3-bromo-5-[(2-hydroxy-benzoyl)-hydrazonomethyl]-phenyl ester
CID 9591065
N-[1-(2-Benzyloxy-5-bromo-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-2-fluoro-benzamide
CID 9634278
(E)-3-Furan-2-yl-acrylic acid 4-bromo-2-{[2-(4-fluoro-benzoylamino)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9660565
N-({N'-[(E)-[2-(Benzyloxy)-5-bromophenyl]methylidene]hydrazinecarbonyl}methyl)-2-methoxybenzamide
CID 46495375
N-{2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-2-oxoethyl}furan-2-carboxamide (non-preferred name)
CID 135479574
(Z)-3-Furan-2-yl-acrylic acid 4-bromo-2-{[2-(2-methoxy-benzoylamino)-acetyl]-hydrazonomethyl}-phenyl ester
CID 6882379
N-[1-(2-Benzyloxy-5-bromo-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-4-fluoro-benzamide
CID 6882556
(E)-3-Furan-2-yl-acrylic acid 4-bromo-2-{[2-(2-fluoro-benzoylamino)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9635191
(E)-3-Furan-2-yl-acrylic acid 4-bromo-2-{[2-(3-fluoro-benzoylamino)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9657212
2-(benzyloxy)-5-bromo-N'-[(1E)-2-furylmethylene]benzohydrazide
CID 20846852

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 6871607) is [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(CNC(=O)c1ccccc1O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1.
What is the InChIKey of [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is WEXVUGIGQBDHQT-QQCFEHSUSA-N. The full InChI is InChI=1S/C23H18BrN3O6/c24-16-7-9-20(33-22(30)10-8-17-4-3-11-32-17)15(12-16)13-26-27-21(29)14-25-23(31)18-5-1-2-6-19(18)28/h1-13,28H,14H2,(H,25,31)(H,27,29)/b10-8+,26-13+.
What are the key properties of [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 512.32 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6871607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).