[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C29H22BrClN2O4 — CID 3848521

IUPAC[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H22BrClN2O4/c1-19-5-4-6-21(15-19)29(35)37-26-14-11-23(30)16-22(26)17-32-33-28(34)25-7-2-3-8-27(25)36-18-20-9-12-24(31)13-10-20/h2-17H,18H2,1H3,(H,33,34)
InChIKeyCZAPUZSLQKROAV-UHFFFAOYSA-N
MW577.86 g/mol
LogP6.97
Rot. Bonds8

About [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 3848521) has the molecular formula C29H22BrClN2O4 and a molecular weight of 577.86 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID3848521
Molecular FormulaC29H22BrClN2O4
Molecular Weight577.86 g/mol
Exact Mass576.05
IUPAC Name[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H22BrClN2O4/c1-19-5-4-6-21(15-19)29(35)37-26-14-11-23(30)16-22(26)17-32-33-28(34)25-7-2-3-8-27(25)36-18-20-9-12-24(31)13-10-20/h2-17H,18H2,1H3,(H,33,34)
InChIKeyCZAPUZSLQKROAV-UHFFFAOYSA-N
XLogP6.97
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 56.97
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-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6297254
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4173610
2-[(4-bromophenyl)methoxy]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 97413810
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
2-[(4-bromophenyl)methoxy]-N-[(2,4-dichlorophenyl)methylideneamino]benzamide
CID 71960142
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147130

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 3848521) is [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1.
What is the InChIKey of [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is CZAPUZSLQKROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrClN2O4/c1-19-5-4-6-21(15-19)29(35)37-26-14-11-23(30)16-22(26)17-32-33-28(34)25-7-2-3-8-27(25)36-18-20-9-12-24(31)13-10-20/h2-17H,18H2,1H3,(H,33,34).
What are the key properties of [4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 577.86 g/mol, XLogP of 6.97, 8 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-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3848521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).