[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C27H21BrN2O4 — CID 5200844

IUPAC[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H21BrN2O4/c1-18-6-8-20(9-7-18)27(32)34-25-13-11-23(28)14-22(25)16-29-30-26(31)17-33-24-12-10-19-4-2-3-5-21(19)15-24/h2-16H,17H2,1H3,(H,30,31)
InChIKeyZFWGHJKTYOBIHH-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.66
Rot. Bonds7

About [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 5200844) has the molecular formula C27H21BrN2O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID5200844
Molecular FormulaC27H21BrN2O4
Molecular Weight517.38 g/mol
Exact Mass516.07
IUPAC Name[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H21BrN2O4/c1-18-6-8-20(9-7-18)27(32)34-25-13-11-23(28)14-22(25)16-29-30-26(31)17-33-24-12-10-19-4-2-3-5-21(19)15-24/h2-16H,17H2,1H3,(H,30,31)
InChIKeyZFWGHJKTYOBIHH-UHFFFAOYSA-N
XLogP5.66
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011763
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6147330
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 5200844) is [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)COc2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is ZFWGHJKTYOBIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O4/c1-18-6-8-20(9-7-18)27(32)34-25-13-11-23(28)14-22(25)16-29-30-26(31)17-33-24-12-10-19-4-2-3-5-21(19)15-24/h2-16H,17H2,1H3,(H,30,31).
What are the key properties of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 517.38 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5200844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).