[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate

C28H20Br2N2O4 — CID 3395615

IUPAC[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H20Br2N2O4/c29-22-11-13-25(36-28(34)20-9-5-2-6-10-20)21(15-22)17-31-32-27(33)24-16-23(30)12-14-26(24)35-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,32,33)
InChIKeyCPHTYBNBKDJBEX-UHFFFAOYSA-N
MW608.29 g/mol
LogP6.77
Rot. Bonds8

About [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3395615) has the molecular formula C28H20Br2N2O4 and a molecular weight of 608.29 g/mol. Its IUPAC name is [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3395615
Molecular FormulaC28H20Br2N2O4
Molecular Weight608.29 g/mol
Exact Mass605.98
IUPAC Name[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H20Br2N2O4/c29-22-11-13-25(36-28(34)20-9-5-2-6-10-20)21(15-22)17-31-32-27(33)24-16-23(30)12-14-26(24)35-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,32,33)
InChIKeyCPHTYBNBKDJBEX-UHFFFAOYSA-N
XLogP6.77
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.29
LogP ≤ 56.77
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

5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6297254
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3286821
[4-bromo-2-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3848521
[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6035159
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456
[4-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
[4-bromo-2-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332805

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate (CID 3395615) is [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1cc(Br)ccc1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is CPHTYBNBKDJBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2N2O4/c29-22-11-13-25(36-28(34)20-9-5-2-6-10-20)21(15-22)17-31-32-27(33)24-16-23(30)12-14-26(24)35-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,32,33).
What are the key properties of [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 608.29 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3395615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).