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

C27H21FN2O5 — CID 3352750

IUPAC[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C27H21FN2O5/c1-33-24-14-12-18(15-25(24)34-2)27(32)35-23-13-11-17-7-3-4-8-19(17)21(23)16-29-30-26(31)20-9-5-6-10-22(20)28/h3-16H,1-2H3,(H,30,31)
InChIKeyPRINHIYAUBTGFU-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.98
Rot. Bonds7

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

[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (PubChem CID 3352750) has the molecular formula C27H21FN2O5 and a molecular weight of 472.47 g/mol. Its IUPAC name is [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
PubChem CID3352750
Molecular FormulaC27H21FN2O5
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C27H21FN2O5/c1-33-24-14-12-18(15-25(24)34-2)27(32)35-23-13-11-17-7-3-4-8-19(17)21(23)16-29-30-26(31)20-9-5-6-10-22(20)28/h3-16H,1-2H3,(H,30,31)
InChIKeyPRINHIYAUBTGFU-UHFFFAOYSA-N
XLogP4.98
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

[1-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6078451
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6074751
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6017514
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 51060348
[1-[(benzenesulfonylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3330292
[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3725273

Frequently Asked Questions

What is the IUPAC name of [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate (CID 3352750) is [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is PRINHIYAUBTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O5/c1-33-24-14-12-18(15-25(24)34-2)27(32)35-23-13-11-17-7-3-4-8-19(17)21(23)16-29-30-26(31)20-9-5-6-10-22(20)28/h3-16H,1-2H3,(H,30,31).
What are the key properties of [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate?
[1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 472.47 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3352750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).