[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C30H22Br2N2O7 — CID 171980794

IUPAC[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C30H22Br2N2O7/c1-38-26-16-22(31)15-23(32)28(26)39-18-27(35)34-33-17-19-12-13-24(40-29(36)20-8-4-2-5-9-20)25(14-19)41-30(37)21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,34,35)/b33-17+
InChIKeyRLQXXZVHQFVDLT-ATZGPIRCSA-N
MW682.32 g/mol
LogP6.19
Rot. Bonds10

About [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 171980794) has the molecular formula C30H22Br2N2O7 and a molecular weight of 682.32 g/mol. Its IUPAC name is [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID171980794
Molecular FormulaC30H22Br2N2O7
Molecular Weight682.32 g/mol
Exact Mass679.98
IUPAC Name[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C30H22Br2N2O7/c1-38-26-16-22(31)15-23(32)28(26)39-18-27(35)34-33-17-19-12-13-24(40-29(36)20-8-4-2-5-9-20)25(14-19)41-30(37)21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,34,35)/b33-17+
InChIKeyRLQXXZVHQFVDLT-ATZGPIRCSA-N
XLogP6.19
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.32
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3958661
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(3-iodophenyl)methylideneamino]acetamide
CID 4027319
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4112044
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 171980794) is [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is RLQXXZVHQFVDLT-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H22Br2N2O7/c1-38-26-16-22(31)15-23(32)28(26)39-18-27(35)34-33-17-19-12-13-24(40-29(36)20-8-4-2-5-9-20)25(14-19)41-30(37)21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,34,35)/b33-17+.
What are the key properties of [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 682.32 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 171980794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).