[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

C28H26Br2N2O4 — CID 4060086

IUPAC[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCc1cc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccccc2)c(C(C)C)cc1Br
InChIInChI=1S/C28H26Br2N2O4/c1-18(2)23-15-24(30)19(3)13-26(23)35-17-27(33)32-31-16-21-14-22(29)10-11-25(21)36-28(34)12-9-20-7-5-4-6-8-20/h4-16,18H,17H2,1-3H3,(H,32,33)
InChIKeyRQXNEVJOHFDDPA-UHFFFAOYSA-N
MW614.33 g/mol
LogP6.79
Rot. Bonds9

About [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4060086) has the molecular formula C28H26Br2N2O4 and a molecular weight of 614.33 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID4060086
Molecular FormulaC28H26Br2N2O4
Molecular Weight614.33 g/mol
Exact Mass612.03
IUPAC Name[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCc1cc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccccc2)c(C(C)C)cc1Br
InChIInChI=1S/C28H26Br2N2O4/c1-18(2)23-15-24(30)19(3)13-26(23)35-17-27(33)32-31-16-21-14-22(29)10-11-25(21)36-28(34)12-9-20-7-5-4-6-8-20/h4-16,18H,17H2,1-3H3,(H,32,33)
InChIKeyRQXNEVJOHFDDPA-UHFFFAOYSA-N
XLogP6.79
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.33
LogP ≤ 56.79
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

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4318813
[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
[4-bromo-2-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4655202
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190270
(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
CID 6125282
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 19208016

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 4060086) is [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is Cc1cc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccccc2)c(C(C)C)cc1Br.
What is the InChIKey of [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is RQXNEVJOHFDDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2N2O4/c1-18(2)23-15-24(30)19(3)13-26(23)35-17-27(33)32-31-16-21-14-22(29)10-11-25(21)36-28(34)12-9-20-7-5-4-6-8-20/h4-16,18H,17H2,1-3H3,(H,32,33).
What are the key properties of [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 614.33 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4060086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).