[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C27H26BrN3O5 — CID 3717303

IUPAC[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCCCOc1ccc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C27H26BrN3O5/c1-3-14-35-22-11-8-19(9-12-22)26(33)29-17-25(32)31-30-16-20-15-21(28)10-13-24(20)36-27(34)23-7-5-4-6-18(23)2/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyRPSTZIALDJRXRS-UHFFFAOYSA-N
MW552.43 g/mol
LogP4.65
Rot. Bonds10

About [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 3717303) has the molecular formula C27H26BrN3O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID3717303
Molecular FormulaC27H26BrN3O5
Molecular Weight552.43 g/mol
Exact Mass551.11
IUPAC Name[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCCCOc1ccc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C27H26BrN3O5/c1-3-14-35-22-11-8-19(9-12-22)26(33)29-17-25(32)31-30-16-20-15-21(28)10-13-24(20)36-27(34)23-7-5-4-6-18(23)2/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyRPSTZIALDJRXRS-UHFFFAOYSA-N
XLogP4.65
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4636981
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4292362
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
[4-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 3717303) is [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is CCCOc1ccc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1.
What is the InChIKey of [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is RPSTZIALDJRXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O5/c1-3-14-35-22-11-8-19(9-12-22)26(33)29-17-25(32)31-30-16-20-15-21(28)10-13-24(20)36-27(34)23-7-5-4-6-18(23)2/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 552.43 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 3717303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).