methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate

C19H13F2NO3 — CID 58553757

IUPACmethyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3c(F)cc(/C=N/O)cc3F)c2c1
InChIInChI=1S/C19H13F2NO3/c1-25-19(23)13-6-5-12-3-2-4-14(15(12)9-13)18-16(20)7-11(10-22-24)8-17(18)21/h2-10,24H,1H3/b22-10+
InChIKeyDDQNCGDFXOFGBO-LSHDLFTRSA-N
MW341.31 g/mol
LogP4.38
Rot. Bonds3

About methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate

methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate (PubChem CID 58553757) has the molecular formula C19H13F2NO3 and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate
PubChem CID58553757
Molecular FormulaC19H13F2NO3
Molecular Weight341.31 g/mol
Exact Mass341.09
IUPAC Namemethyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3c(F)cc(/C=N/O)cc3F)c2c1
InChIInChI=1S/C19H13F2NO3/c1-25-19(23)13-6-5-12-3-2-4-14(15(12)9-13)18-16(20)7-11(10-22-24)8-17(18)21/h2-10,24H,1H3/b22-10+
InChIKeyDDQNCGDFXOFGBO-LSHDLFTRSA-N
XLogP4.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate (CID 58553757) is methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cccc(-c3c(F)cc(/C=N/O)cc3F)c2c1.
What is the InChIKey of methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate?
The InChIKey is DDQNCGDFXOFGBO-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H13F2NO3/c1-25-19(23)13-6-5-12-3-2-4-14(15(12)9-13)18-16(20)7-11(10-22-24)8-17(18)21/h2-10,24H,1H3/b22-10+.
What are the key properties of methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate?
methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2,6-difluoro-4-[(E)-hydroxyiminomethyl]phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 58553757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).