[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C24H19BrN2O4 — CID 6005273

IUPAC[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COc1cccc(Br)c1)N/N=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H19BrN2O4/c25-20-7-4-8-22(15-20)30-17-23(28)27-26-16-19-9-12-21(13-10-19)31-24(29)14-11-18-5-2-1-3-6-18/h1-16H,17H2,(H,27,28)/b14-11+,26-16-
InChIKeyOVJFOXNSNJIMCM-BVRFCPFQSA-N
MW479.33 g/mol
LogP4.60
Rot. Bonds8

About [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6005273) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID6005273
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COc1cccc(Br)c1)N/N=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H19BrN2O4/c25-20-7-4-8-22(15-20)30-17-23(28)27-26-16-19-9-12-21(13-10-19)31-24(29)14-11-18-5-2-1-3-6-18/h1-16H,17H2,(H,27,28)/b14-11+,26-16-
InChIKeyOVJFOXNSNJIMCM-BVRFCPFQSA-N
XLogP4.60
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
2-[4-[(E)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6909519
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5103095
[4-bromo-2-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6270970
2-(3-bromophenoxy)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 7606350
[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4318813
[4-bromo-2-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4655202
N-[(4-bromophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3610097
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5446419
2-phenoxy-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663646

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 6005273) is [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(COc1cccc(Br)c1)N/N=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is OVJFOXNSNJIMCM-BVRFCPFQSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c25-20-7-4-8-22(15-20)30-17-23(28)27-26-16-19-9-12-21(13-10-19)31-24(29)14-11-18-5-2-1-3-6-18/h1-16H,17H2,(H,27,28)/b14-11+,26-16-.
What are the key properties of [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 479.33 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6005273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).