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

C27H20BrClN2O4 — CID 3592949

IUPAC[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H20BrClN2O4/c1-17(34-24-12-8-18-4-2-3-5-20(18)15-24)26(32)31-30-16-21-14-22(28)9-13-25(21)35-27(33)19-6-10-23(29)11-7-19/h2-17H,1H3,(H,31,32)
InChIKeyCYGLWPHBOZBXRM-UHFFFAOYSA-N
MW551.82 g/mol
LogP6.39
Rot. Bonds7

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

[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 3592949) has the molecular formula C27H20BrClN2O4 and a molecular weight of 551.82 g/mol. Its IUPAC name is [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID3592949
Molecular FormulaC27H20BrClN2O4
Molecular Weight551.82 g/mol
Exact Mass550.03
IUPAC Name[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H20BrClN2O4/c1-17(34-24-12-8-18-4-2-3-5-20(18)15-24)26(32)31-30-16-21-14-22(28)9-13-25(21)35-27(33)19-6-10-23(29)11-7-19/h2-17H,1H3,(H,31,32)
InChIKeyCYGLWPHBOZBXRM-UHFFFAOYSA-N
XLogP6.39
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 56.39
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-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
[3-(4-chlorobenzoyl)oxy-4-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3584872
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 51060328
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 45055338
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 3592949) is [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is CC(Oc1ccc2ccccc2c1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is CYGLWPHBOZBXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrClN2O4/c1-17(34-24-12-8-18-4-2-3-5-20(18)15-24)26(32)31-30-16-21-14-22(28)9-13-25(21)35-27(33)19-6-10-23(29)11-7-19/h2-17H,1H3,(H,31,32).
What are the key properties of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 551.82 g/mol, XLogP of 6.39, 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-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3592949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).