[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C29H22BrClN2O5 — CID 6035159

IUPAC[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H22BrClN2O5/c1-36-27-15-20(7-13-26(27)38-29(35)21-8-11-23(31)12-9-21)17-32-33-28(34)24-16-22(30)10-14-25(24)37-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,34)/b32-17-
InChIKeyGMSIUWBMOSRBSD-KYHGBAKBSA-N
MW593.86 g/mol
LogP6.67
Rot. Bonds9

About [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 6035159) has the molecular formula C29H22BrClN2O5 and a molecular weight of 593.86 g/mol. Its IUPAC name is [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID6035159
Molecular FormulaC29H22BrClN2O5
Molecular Weight593.86 g/mol
Exact Mass592.04
IUPAC Name[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H22BrClN2O5/c1-36-27-15-20(7-13-26(27)38-29(35)21-8-11-23(31)12-9-21)17-32-33-28(34)24-16-22(30)10-14-25(24)37-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,34)/b32-17-
InChIKeyGMSIUWBMOSRBSD-KYHGBAKBSA-N
XLogP6.67
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5430839
[4-[(E)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6872836
[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3425347
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3555400
[4-[(Z)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6077288
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
5-bromo-N-[(3-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 71960112
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 6035159) is [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=N\NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is GMSIUWBMOSRBSD-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H22BrClN2O5/c1-36-27-15-20(7-13-26(27)38-29(35)21-8-11-23(31)12-9-21)17-32-33-28(34)24-16-22(30)10-14-25(24)37-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,34)/b32-17-.
What are the key properties of [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 593.86 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 6035159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).