[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C22H17BrN2O4 — CID 41002765

IUPAC[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(Cc1ccc(Br)cc1)N/N=C\c1cccc(OC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C22H17BrN2O4/c23-18-8-6-16(7-9-18)14-21(26)25-24-15-17-3-1-4-20(13-17)29-22(27)11-10-19-5-2-12-28-19/h1-13,15H,14H2,(H,25,26)/b11-10+,24-15-
InChIKeyHDZSVVQPRIMRHR-BXRLCHJWSA-N
MW453.29 g/mol
LogP4.35
Rot. Bonds7

About [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 41002765) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID41002765
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(Cc1ccc(Br)cc1)N/N=C\c1cccc(OC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C22H17BrN2O4/c23-18-8-6-16(7-9-18)14-21(26)25-24-15-17-3-1-4-20(13-17)29-22(27)11-10-19-5-2-12-28-19/h1-13,15H,14H2,(H,25,26)/b11-10+,24-15-
InChIKeyHDZSVVQPRIMRHR-BXRLCHJWSA-N
XLogP4.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.35
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-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41339724
[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6240389
[3-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 71950797
[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4264776
2-(4-bromophenyl)-N-[(Z)-[3-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98050626
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5446419
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 6321739
[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3750127
N-[(E)-furan-2-ylmethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6896656
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
[4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4525505
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143842

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 41002765) is [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(Cc1ccc(Br)cc1)N/N=C\c1cccc(OC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is HDZSVVQPRIMRHR-BXRLCHJWSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-18-8-6-16(7-9-18)14-21(26)25-24-15-17-3-1-4-20(13-17)29-22(27)11-10-19-5-2-12-28-19/h1-13,15H,14H2,(H,25,26)/b11-10+,24-15-.
What are the key properties of [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 453.29 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 41002765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).