4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one

C16H9F2NO3 — CID 4560546

IUPAC4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one
SMILESO=c1oc(O)c(/C=N/c2c(F)cccc2F)c2ccccc12
InChIInChI=1S/C16H9F2NO3/c17-12-6-3-7-13(18)14(12)19-8-11-9-4-1-2-5-10(9)15(20)22-16(11)21/h1-8,21H/b19-8+
InChIKeyRORPWDRNPGSJGO-UFWORHAWSA-N
MW301.25 g/mol
LogP3.53
Rot. Bonds2

About 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one

4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one (PubChem CID 4560546) has the molecular formula C16H9F2NO3 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one
PubChem CID4560546
Molecular FormulaC16H9F2NO3
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one
SMILESO=c1oc(O)c(/C=N/c2c(F)cccc2F)c2ccccc12
InChIInChI=1S/C16H9F2NO3/c17-12-6-3-7-13(18)14(12)19-8-11-9-4-1-2-5-10(9)15(20)22-16(11)21/h1-8,21H/b19-8+
InChIKeyRORPWDRNPGSJGO-UFWORHAWSA-N
XLogP3.53
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one?
The IUPAC name of 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one (CID 4560546) is 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one is O=c1oc(O)c(/C=N/c2c(F)cccc2F)c2ccccc12.
What is the InChIKey of 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one?
The InChIKey is RORPWDRNPGSJGO-UFWORHAWSA-N. The full InChI is InChI=1S/C16H9F2NO3/c17-12-6-3-7-13(18)14(12)19-8-11-9-4-1-2-5-10(9)15(20)22-16(11)21/h1-8,21H/b19-8+.
What are the key properties of 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one?
4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one has a molecular weight of 301.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one is sourced from PubChem (CID 4560546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).