[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C29H23BrN2O4 — CID 6297254

IUPAC[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C29H23BrN2O4/c1-20-9-5-6-12-24(20)29(34)36-26-16-15-23(30)17-22(26)18-31-32-28(33)25-13-7-8-14-27(25)35-19-21-10-3-2-4-11-21/h2-18H,19H2,1H3,(H,32,33)/b31-18-
InChIKeyFDKKBVLPKXPYQK-MNBJERMJSA-N
MW543.42 g/mol
LogP6.32
Rot. Bonds8

About [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 6297254) has the molecular formula C29H23BrN2O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID6297254
Molecular FormulaC29H23BrN2O4
Molecular Weight543.42 g/mol
Exact Mass542.08
IUPAC Name[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C29H23BrN2O4/c1-20-9-5-6-12-24(20)29(34)36-26-16-15-23(30)17-22(26)18-31-32-28(33)25-13-7-8-14-27(25)35-19-21-10-3-2-4-11-21/h2-18H,19H2,1H3,(H,32,33)/b31-18-
InChIKeyFDKKBVLPKXPYQK-MNBJERMJSA-N
XLogP6.32
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3848521
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 6297254) is [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is FDKKBVLPKXPYQK-MNBJERMJSA-N. The full InChI is InChI=1S/C29H23BrN2O4/c1-20-9-5-6-12-24(20)29(34)36-26-16-15-23(30)17-22(26)18-31-32-28(33)25-13-7-8-14-27(25)35-19-21-10-3-2-4-11-21/h2-18H,19H2,1H3,(H,32,33)/b31-18-.
What are the key properties of [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 543.42 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 6297254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).