[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C26H23BrClN3O7 — CID 3748834

IUPAC[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C26H23BrClN3O7/c1-35-21-11-16(12-22(36-2)24(21)37-3)25(33)29-14-23(32)31-30-13-17-10-18(27)6-9-20(17)38-26(34)15-4-7-19(28)8-5-15/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyJEHREZVTAJBDCR-UHFFFAOYSA-N
MW604.84 g/mol
LogP4.23
Rot. Bonds10

About [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3748834) has the molecular formula C26H23BrClN3O7 and a molecular weight of 604.84 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3748834
Molecular FormulaC26H23BrClN3O7
Molecular Weight604.84 g/mol
Exact Mass603.04
IUPAC Name[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C26H23BrClN3O7/c1-35-21-11-16(12-22(36-2)24(21)37-3)25(33)29-14-23(32)31-30-13-17-10-18(27)6-9-20(17)38-26(34)15-4-7-19(28)8-5-15/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyJEHREZVTAJBDCR-UHFFFAOYSA-N
XLogP4.23
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.84
LogP ≤ 54.23
H-Bond Donors ≤ 52
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-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3829327
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126223907
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3819577
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3636637
[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51061855
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3874533
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3457910

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3748834) is [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is JEHREZVTAJBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O7/c1-35-21-11-16(12-22(36-2)24(21)37-3)25(33)29-14-23(32)31-30-13-17-10-18(27)6-9-20(17)38-26(34)15-4-7-19(28)8-5-15/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 604.84 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3748834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).