[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate

C16H11ClF2N6O3 — CID 6065646

IUPAC[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
SMILESCOc1cc(/C=N\Nc2nn[nH]n2)ccc1OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H11ClF2N6O3/c1-27-14-4-8(7-20-21-16-22-24-25-23-16)2-3-13(14)28-15(26)9-5-11(18)12(19)6-10(9)17/h2-7H,1H3,(H2,21,22,23,24,25)/b20-7-
InChIKeyJAMCRZRCLOCYEC-SCDVKCJHSA-N
MW408.75 g/mol
LogP2.81
Rot. Bonds6

About [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate

[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 6065646) has the molecular formula C16H11ClF2N6O3 and a molecular weight of 408.75 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
PubChem CID6065646
Molecular FormulaC16H11ClF2N6O3
Molecular Weight408.75 g/mol
Exact Mass408.05
IUPAC Name[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
SMILESCOc1cc(/C=N\Nc2nn[nH]n2)ccc1OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H11ClF2N6O3/c1-27-14-4-8(7-20-21-16-22-24-25-23-16)2-3-13(14)28-15(26)9-5-11(18)12(19)6-10(9)17/h2-7H,1H3,(H2,21,22,23,24,25)/b20-7-
InChIKeyJAMCRZRCLOCYEC-SCDVKCJHSA-N
XLogP2.81
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate
CID 5341347
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 19617455
2-chloro-6-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136742487
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6138779
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 135784996
N-[(Z)-(4-chlorophenyl)methylideneamino]-2H-tetrazol-5-amine
CID 7188525
methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71967135
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 96885111
[4-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6012104

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate (CID 6065646) is [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate is COc1cc(/C=N\Nc2nn[nH]n2)ccc1OC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is JAMCRZRCLOCYEC-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H11ClF2N6O3/c1-27-14-4-8(7-20-21-16-22-24-25-23-16)2-3-13(14)28-15(26)9-5-11(18)12(19)6-10(9)17/h2-7H,1H3,(H2,21,22,23,24,25)/b20-7-.
What are the key properties of [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate?
[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 408.75 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 6065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).