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

C27H21N3O7 — CID 45054435

IUPAC[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C27H21N3O7/c1-35-24-13-11-19(15-25(24)36-2)27(32)37-23-12-10-17-6-3-4-9-21(17)22(23)16-28-29-26(31)18-7-5-8-20(14-18)30(33)34/h3-16H,1-2H3,(H,29,31)/b28-16+
InChIKeyGHMPUCXMAWJASU-LQKURTRISA-N
MW499.48 g/mol
LogP4.75
Rot. Bonds8

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

[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 45054435) has the molecular formula C27H21N3O7 and a molecular weight of 499.48 g/mol. Its IUPAC name is [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
PubChem CID45054435
Molecular FormulaC27H21N3O7
Molecular Weight499.48 g/mol
Exact Mass499.14
IUPAC Name[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C27H21N3O7/c1-35-24-13-11-19(15-25(24)36-2)27(32)37-23-12-10-17-6-3-4-9-21(17)22(23)16-28-29-26(31)18-7-5-8-20(14-18)30(33)34/h3-16H,1-2H3,(H,29,31)/b28-16+
InChIKeyGHMPUCXMAWJASU-LQKURTRISA-N
XLogP4.75
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 5138498
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
[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-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 51060348
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3667452
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 45054435) is [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is GHMPUCXMAWJASU-LQKURTRISA-N. The full InChI is InChI=1S/C27H21N3O7/c1-35-24-13-11-19(15-25(24)36-2)27(32)37-23-12-10-17-6-3-4-9-21(17)22(23)16-28-29-26(31)18-7-5-8-20(14-18)30(33)34/h3-16H,1-2H3,(H,29,31)/b28-16+.
What are the key properties of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 499.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 45054435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).