[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C27H19BrClN3O4 — CID 3819577

IUPAC[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(CNC(=O)c1cccc2ccccc12)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H19BrClN3O4/c28-20-10-13-24(36-27(35)18-8-11-21(29)12-9-18)19(14-20)15-31-32-25(33)16-30-26(34)23-7-3-5-17-4-1-2-6-22(17)23/h1-15H,16H2,(H,30,34)(H,32,33)
InChIKeyAYMLONIDKSYNNF-UHFFFAOYSA-N
MW564.82 g/mol
LogP5.36
Rot. Bonds7

About [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3819577) has the molecular formula C27H19BrClN3O4 and a molecular weight of 564.82 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3819577
Molecular FormulaC27H19BrClN3O4
Molecular Weight564.82 g/mol
Exact Mass563.02
IUPAC Name[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(CNC(=O)c1cccc2ccccc12)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H19BrClN3O4/c28-20-10-13-24(36-27(35)18-8-11-21(29)12-9-18)19(14-20)15-31-32-25(33)16-30-26(34)23-7-3-5-17-4-1-2-6-22(17)23/h1-15H,16H2,(H,30,34)(H,32,33)
InChIKeyAYMLONIDKSYNNF-UHFFFAOYSA-N
XLogP5.36
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 55.36
H-Bond Donors ≤ 52
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-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3457910
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4636981
[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51061855
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4173610
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4656103
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 126230821

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3819577) is [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(CNC(=O)c1cccc2ccccc12)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is AYMLONIDKSYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClN3O4/c28-20-10-13-24(36-27(35)18-8-11-21(29)12-9-18)19(14-20)15-31-32-25(33)16-30-26(34)23-7-3-5-17-4-1-2-6-22(17)23/h1-15H,16H2,(H,30,34)(H,32,33).
What are the key properties of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 564.82 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3819577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).