2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate

C25H19BrN3O5- — CID 2255292

IUPAC2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate
SMILESO=C([O-])COc1ccc(Br)cc1C=NNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20BrN3O5/c26-20-11-12-22(34-16-23(30)31)19(14-20)15-27-29-25(33)21(13-17-7-3-1-4-8-17)28-24(32)18-9-5-2-6-10-18/h1-15H,16H2,(H,28,32)(H,29,33)(H,30,31)/p-1/b21-13-,27-15?
InChIKeyXNMCDQCLWQPMGL-NZIGOOHMSA-M
MW521.35 g/mol
LogP2.50
Rot. Bonds9

About 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate

2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate (PubChem CID 2255292) has the molecular formula C25H19BrN3O5- and a molecular weight of 521.35 g/mol. Its IUPAC name is 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate.

Molecular Properties

Compound Name2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate
PubChem CID2255292
Molecular FormulaC25H19BrN3O5-
Molecular Weight521.35 g/mol
Exact Mass520.05
IUPAC Name2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate
SMILESO=C([O-])COc1ccc(Br)cc1C=NNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20BrN3O5/c26-20-11-12-22(34-16-23(30)31)19(14-20)15-27-29-25(33)21(13-17-7-3-1-4-8-17)28-24(32)18-9-5-2-6-10-18/h1-15H,16H2,(H,28,32)(H,29,33)(H,30,31)/p-1/b21-13-,27-15?
InChIKeyXNMCDQCLWQPMGL-NZIGOOHMSA-M
XLogP2.50
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137206909
2-[4-bromo-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989696
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46501237
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7264297
N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093114
N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137231555
N-[(E)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137231556
N-[(Z)-3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135479837
N-[(E)-3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137195479
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate?
The IUPAC name of 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate (CID 2255292) is 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate.
What is the SMILES notation for 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate?
The canonical SMILES for 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate is O=C([O-])COc1ccc(Br)cc1C=NNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate?
The InChIKey is XNMCDQCLWQPMGL-NZIGOOHMSA-M. The full InChI is InChI=1S/C25H20BrN3O5/c26-20-11-12-22(34-16-23(30)31)19(14-20)15-27-29-25(33)21(13-17-7-3-1-4-8-17)28-24(32)18-9-5-2-6-10-18/h1-15H,16H2,(H,28,32)(H,29,33)(H,30,31)/p-1/b21-13-,27-15?.
What are the key properties of 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate?
2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate has a molecular weight of 521.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate is sourced from PubChem (CID 2255292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).