4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate

C17H14ClF2N2O5- — CID 8974239

IUPAC4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
SMILESCOc1cc(/C=N\Nc2cc(C(=O)[O-])ccc2Cl)cc(OC)c1OC(F)F
InChIInChI=1S/C17H15ClF2N2O5/c1-25-13-5-9(6-14(26-2)15(13)27-17(19)20)8-21-22-12-7-10(16(23)24)3-4-11(12)18/h3-8,17,22H,1-2H3,(H,23,24)/p-1/b21-8-
InChIKeyVKGQKWBYCBPLOS-WNFQYIGGSA-M
MW399.76 g/mol
LogP2.77
Rot. Bonds8

About 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate

4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate (PubChem CID 8974239) has the molecular formula C17H14ClF2N2O5- and a molecular weight of 399.76 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
PubChem CID8974239
Molecular FormulaC17H14ClF2N2O5-
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
SMILESCOc1cc(/C=N\Nc2cc(C(=O)[O-])ccc2Cl)cc(OC)c1OC(F)F
InChIInChI=1S/C17H15ClF2N2O5/c1-25-13-5-9(6-14(26-2)15(13)27-17(19)20)8-21-22-12-7-10(16(23)24)3-4-11(12)18/h3-8,17,22H,1-2H3,(H,23,24)/p-1/b21-8-
InChIKeyVKGQKWBYCBPLOS-WNFQYIGGSA-M
XLogP2.77
TPSA92.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 52.77
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'}

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Related Compounds

4-chloro-3-[(2Z)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoate
CID 8973943
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline
CID 9059090
2-chloro-5-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7323628
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
4-[(2Z)-2-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9013031
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 84901065
2-chloro-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]aniline
CID 9069889
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 9121741
2-chloro-4-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135622259
ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate
CID 9076015
N'-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9352006
4-chloro-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 8973525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate (CID 8974239) is 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate is COc1cc(/C=N\Nc2cc(C(=O)[O-])ccc2Cl)cc(OC)c1OC(F)F.
What is the InChIKey of 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate?
The InChIKey is VKGQKWBYCBPLOS-WNFQYIGGSA-M. The full InChI is InChI=1S/C17H15ClF2N2O5/c1-25-13-5-9(6-14(26-2)15(13)27-17(19)20)8-21-22-12-7-10(16(23)24)3-4-11(12)18/h3-8,17,22H,1-2H3,(H,23,24)/p-1/b21-8-.
What are the key properties of 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate?
4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate has a molecular weight of 399.76 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 8974239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).