4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide

C21H13ClF2N2O — CID 2333188

IUPAC4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide
SMILESO=C(/N=C1\c2ccccc2CN1c1ccc(F)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClF2N2O/c22-15-7-5-13(6-8-15)21(27)25-20-17-4-2-1-3-14(17)12-26(20)16-9-10-18(23)19(24)11-16/h1-11H,12H2/b25-20+
InChIKeyJBBYPCGFVFOCPI-LKUDQCMESA-N
MW382.80 g/mol
LogP5.23
Rot. Bonds2

About 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide

4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide (PubChem CID 2333188) has the molecular formula C21H13ClF2N2O and a molecular weight of 382.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide
PubChem CID2333188
Molecular FormulaC21H13ClF2N2O
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide
SMILESO=C(/N=C1\c2ccccc2CN1c1ccc(F)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClF2N2O/c22-15-7-5-13(6-8-15)21(27)25-20-17-4-2-1-3-14(17)12-26(20)16-9-10-18(23)19(24)11-16/h1-11H,12H2/b25-20+
InChIKeyJBBYPCGFVFOCPI-LKUDQCMESA-N
XLogP5.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide?
The IUPAC name of 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide (CID 2333188) is 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide is O=C(/N=C1\c2ccccc2CN1c1ccc(F)c(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide?
The InChIKey is JBBYPCGFVFOCPI-LKUDQCMESA-N. The full InChI is InChI=1S/C21H13ClF2N2O/c22-15-7-5-13(6-8-15)21(27)25-20-17-4-2-1-3-14(17)12-26(20)16-9-10-18(23)19(24)11-16/h1-11H,12H2/b25-20+.
What are the key properties of 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide?
4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide has a molecular weight of 382.80 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-difluorophenyl)-3H-isoindol-1-ylidene]benzamide is sourced from PubChem (CID 2333188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).