[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C21H15BrN2O4 — CID 41339724

IUPAC[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1cccc(/C=N\NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C21H15BrN2O4/c22-19-9-2-1-8-18(19)21(26)24-23-14-15-5-3-6-17(13-15)28-20(25)11-10-16-7-4-12-27-16/h1-14H,(H,24,26)/b11-10+,23-14-
InChIKeyLZZIOBCCDXNFMM-PCAIFWSDSA-N
MW439.27 g/mol
LogP4.42
Rot. Bonds6

About [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 41339724) has the molecular formula C21H15BrN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID41339724
Molecular FormulaC21H15BrN2O4
Molecular Weight439.27 g/mol
Exact Mass438.02
IUPAC Name[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1cccc(/C=N\NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C21H15BrN2O4/c22-19-9-2-1-8-18(19)21(26)24-23-14-15-5-3-6-17(13-15)28-20(25)11-10-16-7-4-12-27-16/h1-14H,(H,24,26)/b11-10+,23-14-
InChIKeyLZZIOBCCDXNFMM-PCAIFWSDSA-N
XLogP4.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.42
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

[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6240389
[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41002765
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 129440011
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6087845
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
[3-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 71950797
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059
[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6047230
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 6321739
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5446419

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 41339724) is [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)Oc1cccc(/C=N\NC(=O)c2ccccc2Br)c1.
What is the InChIKey of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is LZZIOBCCDXNFMM-PCAIFWSDSA-N. The full InChI is InChI=1S/C21H15BrN2O4/c22-19-9-2-1-8-18(19)21(26)24-23-14-15-5-3-6-17(13-15)28-20(25)11-10-16-7-4-12-27-16/h1-14H,(H,24,26)/b11-10+,23-14-.
What are the key properties of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 439.27 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 41339724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).