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

C27H26BrN3O8 — CID 3933944

IUPAC[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C27H26BrN3O8/c1-35-21-10-16(8-9-20(21)39-27(34)17-6-5-7-19(28)11-17)14-30-31-24(32)15-29-26(33)18-12-22(36-2)25(38-4)23(13-18)37-3/h5-14H,15H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyLMFUAWIQAYFCGO-UHFFFAOYSA-N
MW600.42 g/mol
LogP3.58
Rot. Bonds11

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

[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 3933944) has the molecular formula C27H26BrN3O8 and a molecular weight of 600.42 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID3933944
Molecular FormulaC27H26BrN3O8
Molecular Weight600.42 g/mol
Exact Mass599.09
IUPAC Name[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C27H26BrN3O8/c1-35-21-10-16(8-9-20(21)39-27(34)17-6-5-7-19(28)11-17)14-30-31-24(32)15-29-26(33)18-12-22(36-2)25(38-4)23(13-18)37-3/h5-14H,15H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyLMFUAWIQAYFCGO-UHFFFAOYSA-N
XLogP3.58
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6043041
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3708830
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4314966
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 3933944) is [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is COc1cc(C=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is LMFUAWIQAYFCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O8/c1-35-21-10-16(8-9-20(21)39-27(34)17-6-5-7-19(28)11-17)14-30-31-24(32)15-29-26(33)18-12-22(36-2)25(38-4)23(13-18)37-3/h5-14H,15H2,1-4H3,(H,29,33)(H,31,32).
What are the key properties of [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 600.42 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 3933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).