[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

C33H28N2O6 — CID 51060348

IUPAC[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(C)Oc2cccc3ccccc23)cc1OC
InChIInChI=1S/C33H28N2O6/c1-21(40-28-14-8-11-22-9-5-7-13-26(22)28)32(36)35-34-20-27-25-12-6-4-10-23(25)15-17-29(27)41-33(37)24-16-18-30(38-2)31(19-24)39-3/h4-21H,1-3H3,(H,35,36)/b34-20+
InChIKeyROFAYAQBWYWCJB-QXUDOOCXSA-N
MW548.60 g/mol
LogP6.15
Rot. Bonds9

About [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 51060348) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
PubChem CID51060348
Molecular FormulaC33H28N2O6
Molecular Weight548.60 g/mol
Exact Mass548.19
IUPAC Name[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(C)Oc2cccc3ccccc23)cc1OC
InChIInChI=1S/C33H28N2O6/c1-21(40-28-14-8-11-22-9-5-7-13-26(22)28)32(36)35-34-20-27-25-12-6-4-10-23(25)15-17-29(27)41-33(37)24-16-18-30(38-2)31(19-24)39-3/h4-21H,1-3H3,(H,35,36)/b34-20+
InChIKeyROFAYAQBWYWCJB-QXUDOOCXSA-N
XLogP6.15
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6078451
[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3352750
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4077336
[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3330292
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[2-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 45055338
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 51060348) is [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)C(C)Oc2cccc3ccccc23)cc1OC.
What is the InChIKey of [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is ROFAYAQBWYWCJB-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H28N2O6/c1-21(40-28-14-8-11-22-9-5-7-13-26(22)28)32(36)35-34-20-27-25-12-6-4-10-23(25)15-17-29(27)41-33(37)24-16-18-30(38-2)31(19-24)39-3/h4-21H,1-3H3,(H,35,36)/b34-20+.
What are the key properties of [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 548.60 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 51060348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).