2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol

C15H13ClFNO3 — CID 135931735

IUPAC2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
SMILESCOc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-8(18-20)10-4-5-11(14(16)15(10)19)9-3-6-13(21-2)12(17)7-9/h3-7,19-20H,1-2H3/b18-8+
InChIKeyPAHDZYZRIWPTTF-QGMBQPNBSA-N
MW309.72 g/mol
LogP4.06
Rot. Bonds3

About 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol

2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol (PubChem CID 135931735) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
PubChem CID135931735
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
SMILESCOc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-8(18-20)10-4-5-11(14(16)15(10)19)9-3-6-13(21-2)12(17)7-9/h3-7,19-20H,1-2H3/b18-8+
InChIKeyPAHDZYZRIWPTTF-QGMBQPNBSA-N
XLogP4.06
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.06
H-Bond Donors ≤ 52
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 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol (CID 135931735) is 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol is COc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1F.
What is the InChIKey of 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol?
The InChIKey is PAHDZYZRIWPTTF-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-8(18-20)10-4-5-11(14(16)15(10)19)9-3-6-13(21-2)12(17)7-9/h3-7,19-20H,1-2H3/b18-8+.
What are the key properties of 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol?
2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol has a molecular weight of 309.72 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-fluoro-4-methoxyphenyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135931735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).