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

C26H18BrClN2O4 — CID 5011763

IUPAC[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc2ccccc2c1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C26H18BrClN2O4/c27-20-10-12-24(34-26(32)22-7-3-4-8-23(22)28)19(13-20)15-29-30-25(31)16-33-21-11-9-17-5-1-2-6-18(17)14-21/h1-15H,16H2,(H,30,31)
InChIKeyCSTRCZANSIKMSM-UHFFFAOYSA-N
MW537.80 g/mol
LogP6.00
Rot. Bonds7

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

[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 5011763) has the molecular formula C26H18BrClN2O4 and a molecular weight of 537.80 g/mol. Its IUPAC name is [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID5011763
Molecular FormulaC26H18BrClN2O4
Molecular Weight537.80 g/mol
Exact Mass536.01
IUPAC Name[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc2ccccc2c1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C26H18BrClN2O4/c27-20-10-12-24(34-26(32)22-7-3-4-8-23(22)28)19(13-20)15-29-30-25(31)16-33-21-11-9-17-5-1-2-6-18(17)14-21/h1-15H,16H2,(H,30,31)
InChIKeyCSTRCZANSIKMSM-UHFFFAOYSA-N
XLogP6.00
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.80
LogP ≤ 56.00
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-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427
[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060454
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3931534
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5103095
[4-bromo-2-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6270970

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 5011763) is [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1ccc2ccccc2c1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is CSTRCZANSIKMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClN2O4/c27-20-10-12-24(34-26(32)22-7-3-4-8-23(22)28)19(13-20)15-29-30-25(31)16-33-21-11-9-17-5-1-2-6-18(17)14-21/h1-15H,16H2,(H,30,31).
What are the key properties of [4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 537.80 g/mol, XLogP of 6.00, 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] 2-chlorobenzoate is sourced from PubChem (CID 5011763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).