N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide

C29H22Br2N4O3 — CID 135680192

IUPACN-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide
SMILESO=C(N/N=C\c1cc(Cc2ccccc2)cc(/C=N/NC(=O)c2cccc(Br)c2)c1O)c1cccc(Br)c1
InChIInChI=1S/C29H22Br2N4O3/c30-25-10-4-8-21(15-25)28(37)34-32-17-23-13-20(12-19-6-2-1-3-7-19)14-24(27(23)36)18-33-35-29(38)22-9-5-11-26(31)16-22/h1-11,13-18,36H,12H2,(H,34,37)(H,35,38)/b32-17-,33-18+
InChIKeyCUEUQBBBSDJKCO-VZIDVEFVSA-N
MW634.33 g/mol
LogP6.04
Rot. Bonds8

About N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide

N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide (PubChem CID 135680192) has the molecular formula C29H22Br2N4O3 and a molecular weight of 634.33 g/mol. Its IUPAC name is N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide
PubChem CID135680192
Molecular FormulaC29H22Br2N4O3
Molecular Weight634.33 g/mol
Exact Mass632.01
IUPAC NameN-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide
SMILESO=C(N/N=C\c1cc(Cc2ccccc2)cc(/C=N/NC(=O)c2cccc(Br)c2)c1O)c1cccc(Br)c1
InChIInChI=1S/C29H22Br2N4O3/c30-25-10-4-8-21(15-25)28(37)34-32-17-23-13-20(12-19-6-2-1-3-7-19)14-24(27(23)36)18-33-35-29(38)22-9-5-11-26(31)16-22/h1-11,13-18,36H,12H2,(H,34,37)(H,35,38)/b32-17-,33-18+
InChIKeyCUEUQBBBSDJKCO-VZIDVEFVSA-N
XLogP6.04
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.33
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide
CID 135437640
3-bromo-N-[(2-iodophenyl)methylideneamino]benzamide
CID 3586825
3-bromo-N-(2-phenylethylideneamino)benzamide
CID 4684181
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
3-bromo-N-[(2-bromo-5-hydroxyphenyl)methylideneamino]benzamide
CID 71951581
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
3-bromo-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135905942
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
3-bromo-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 137069666
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide?
The IUPAC name of N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide (CID 135680192) is N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide.
What is the SMILES notation for N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide?
The canonical SMILES for N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide is O=C(N/N=C\c1cc(Cc2ccccc2)cc(/C=N/NC(=O)c2cccc(Br)c2)c1O)c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide?
The InChIKey is CUEUQBBBSDJKCO-VZIDVEFVSA-N. The full InChI is InChI=1S/C29H22Br2N4O3/c30-25-10-4-8-21(15-25)28(37)34-32-17-23-13-20(12-19-6-2-1-3-7-19)14-24(27(23)36)18-33-35-29(38)22-9-5-11-26(31)16-22/h1-11,13-18,36H,12H2,(H,34,37)(H,35,38)/b32-17-,33-18+.
What are the key properties of N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide?
N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide has a molecular weight of 634.33 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide is sourced from PubChem (CID 135680192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).