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

C28H23N3O4 — CID 4638352

IUPAC[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESCc1cccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccccc3)ccc3ccccc23)c1
InChIInChI=1S/C28H23N3O4/c1-19-8-7-12-22(16-19)27(33)29-18-26(32)31-30-17-24-23-13-6-5-9-20(23)14-15-25(24)35-28(34)21-10-3-2-4-11-21/h2-17H,18H2,1H3,(H,29,33)(H,31,32)
InChIKeyRLPKUXVGGBHSQD-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.25
Rot. Bonds7

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

[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 4638352) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
PubChem CID4638352
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESCc1cccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccccc3)ccc3ccccc23)c1
InChIInChI=1S/C28H23N3O4/c1-19-8-7-12-22(16-19)27(33)29-18-26(32)31-30-17-24-23-13-6-5-9-20(23)14-15-25(24)35-28(34)21-10-3-2-4-11-21/h2-17H,18H2,1H3,(H,29,33)(H,31,32)
InChIKeyRLPKUXVGGBHSQD-UHFFFAOYSA-N
XLogP4.25
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.25
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] 4-chlorobenzoate
CID 3703890
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135616123
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 51061339
[3-benzoyloxy-4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6008323
[1-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4077342
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 98298390
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 4638352) is [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is Cc1cccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccccc3)ccc3ccccc23)c1.
What is the InChIKey of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The InChIKey is RLPKUXVGGBHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-19-8-7-12-22(16-19)27(33)29-18-26(32)31-30-17-24-23-13-6-5-9-20(23)14-15-25(24)35-28(34)21-10-3-2-4-11-21/h2-17H,18H2,1H3,(H,29,33)(H,31,32).
What are the key properties of [1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.25, 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] benzoate is sourced from PubChem (CID 4638352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).