[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

C28H22ClN3O5 — CID 3493136

IUPAC[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C28H22ClN3O5/c1-36-22-12-9-19(10-13-22)28(35)37-25-14-11-18-5-2-3-8-23(18)24(25)16-31-32-26(33)17-30-27(34)20-6-4-7-21(29)15-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyVRQUPMDLVCVXBD-UHFFFAOYSA-N
MW515.95 g/mol
LogP4.60
Rot. Bonds8

About [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 3493136) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
PubChem CID3493136
Molecular FormulaC28H22ClN3O5
Molecular Weight515.95 g/mol
Exact Mass515.12
IUPAC Name[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C28H22ClN3O5/c1-36-22-12-9-19(10-13-22)28(35)37-25-14-11-18-5-2-3-8-23(18)24(25)16-31-32-26(33)17-30-27(34)20-6-4-7-21(29)15-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyVRQUPMDLVCVXBD-UHFFFAOYSA-N
XLogP4.60
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3673520
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3725273
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6183677
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6270667
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The IUPAC name of [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 3493136) is [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)CNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The InChIKey is VRQUPMDLVCVXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c1-36-22-12-9-19(10-13-22)28(35)37-25-14-11-18-5-2-3-8-23(18)24(25)16-31-32-26(33)17-30-27(34)20-6-4-7-21(29)15-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33).
What are the key properties of [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 515.95 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 3493136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).