[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C27H27BrN2O5 — CID 6033006

IUPAC[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCCCCOc1ccc(OCC(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H27BrN2O5/c1-3-4-14-33-23-9-11-24(12-10-23)34-18-26(31)30-29-17-21-16-22(28)8-13-25(21)35-27(32)20-7-5-6-19(2)15-20/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,31)/b29-17-
InChIKeySGLRQIPNWMEMKR-RHANQZHGSA-N
MW539.43 g/mol
LogP5.68
Rot. Bonds11

About [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 6033006) has the molecular formula C27H27BrN2O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID6033006
Molecular FormulaC27H27BrN2O5
Molecular Weight539.43 g/mol
Exact Mass538.11
IUPAC Name[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCCCCOc1ccc(OCC(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H27BrN2O5/c1-3-4-14-33-23-9-11-24(12-10-23)34-18-26(31)30-29-17-21-16-22(28)8-13-25(21)35-27(32)20-7-5-6-19(2)15-20/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,31)/b29-17-
InChIKeySGLRQIPNWMEMKR-RHANQZHGSA-N
XLogP5.68
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6285370
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 6033006) is [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is CCCCOc1ccc(OCC(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is SGLRQIPNWMEMKR-RHANQZHGSA-N. The full InChI is InChI=1S/C27H27BrN2O5/c1-3-4-14-33-23-9-11-24(12-10-23)34-18-26(31)30-29-17-21-16-22(28)8-13-25(21)35-27(32)20-7-5-6-19(2)15-20/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,30,31)/b29-17-.
What are the key properties of [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 539.43 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6033006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).