[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

C28H22ClN3O4 — CID 3703890

IUPAC[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCc1cccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1
InChIInChI=1S/C28H22ClN3O4/c1-18-5-4-7-21(15-18)27(34)30-17-26(33)32-31-16-24-23-8-3-2-6-19(23)11-14-25(24)36-28(35)20-9-12-22(29)13-10-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyCCKKNGJVSLQRIZ-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.90
Rot. Bonds7

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

[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 3703890) has the molecular formula C28H22ClN3O4 and a molecular weight of 499.95 g/mol. Its IUPAC name is [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID3703890
Molecular FormulaC28H22ClN3O4
Molecular Weight499.95 g/mol
Exact Mass499.13
IUPAC Name[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCc1cccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1
InChIInChI=1S/C28H22ClN3O4/c1-18-5-4-7-21(15-18)27(34)30-17-26(33)32-31-16-24-23-8-3-2-6-19(23)11-14-25(24)36-28(35)20-9-12-22(29)13-10-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33)
InChIKeyCCKKNGJVSLQRIZ-UHFFFAOYSA-N
XLogP4.90
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.90
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

[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3574672
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5146534
[1-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6283945
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135616123
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[1-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3760583

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 3703890) is [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is Cc1cccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)c1.
What is the InChIKey of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is CCKKNGJVSLQRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4/c1-18-5-4-7-21(15-18)27(34)30-17-26(33)32-31-16-24-23-8-3-2-6-19(23)11-14-25(24)36-28(35)20-9-12-22(29)13-10-20/h2-16H,17H2,1H3,(H,30,34)(H,32,33).
What are the key properties of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 499.95 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 3703890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).