[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C29H25N3O5 — CID 4651543

IUPAC[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C29H25N3O5/c1-2-36-26-17-20(15-16-25(26)37-29(35)22-10-4-3-5-11-22)18-31-32-27(33)19-30-28(34)24-14-8-12-21-9-6-7-13-23(21)24/h3-18H,2,19H2,1H3,(H,30,34)(H,32,33)
InChIKeyUGUDTUMFBJYZJB-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.34
Rot. Bonds9

About [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4651543) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4651543
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C29H25N3O5/c1-2-36-26-17-20(15-16-25(26)37-29(35)22-10-4-3-5-11-22)18-31-32-27(33)19-30-28(34)24-14-8-12-21-9-6-7-13-23(21)24/h3-18H,2,19H2,1H3,(H,30,34)(H,32,33)
InChIKeyUGUDTUMFBJYZJB-UHFFFAOYSA-N
XLogP4.34
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.34
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

[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3650653
[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6142763
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 41145133

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 4651543) is [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is CCOc1cc(C=NNC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is UGUDTUMFBJYZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-2-36-26-17-20(15-16-25(26)37-29(35)22-10-4-3-5-11-22)18-31-32-27(33)19-30-28(34)24-14-8-12-21-9-6-7-13-23(21)24/h3-18H,2,19H2,1H3,(H,30,34)(H,32,33).
What are the key properties of [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 495.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4651543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).