(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde

C18H11ClF2N2O2 — CID 129207724

IUPAC(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde
SMILESO=C/C=c1/[nH]n(-c2ccccc2Cl)c(=O)/c1=C\c1c(F)cccc1F
InChIInChI=1S/C18H11ClF2N2O2/c19-13-4-1-2-7-17(13)23-18(25)12(16(22-23)8-9-24)10-11-14(20)5-3-6-15(11)21/h1-10,22H/b12-10-,16-8+
InChIKeyCHZRXVUNCWBAAE-HYZHRPABSA-N
MW360.75 g/mol
LogP1.91
Rot. Bonds3

About (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde

(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde (PubChem CID 129207724) has the molecular formula C18H11ClF2N2O2 and a molecular weight of 360.75 g/mol. Its IUPAC name is (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde
PubChem CID129207724
Molecular FormulaC18H11ClF2N2O2
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde
SMILESO=C/C=c1/[nH]n(-c2ccccc2Cl)c(=O)/c1=C\c1c(F)cccc1F
InChIInChI=1S/C18H11ClF2N2O2/c19-13-4-1-2-7-17(13)23-18(25)12(16(22-23)8-9-24)10-11-14(20)5-3-6-15(11)21/h1-10,22H/b12-10-,16-8+
InChIKeyCHZRXVUNCWBAAE-HYZHRPABSA-N
XLogP1.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde (CID 129207724) is (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde is O=C/C=c1/[nH]n(-c2ccccc2Cl)c(=O)/c1=C\c1c(F)cccc1F.
What is the InChIKey of (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The InChIKey is CHZRXVUNCWBAAE-HYZHRPABSA-N. The full InChI is InChI=1S/C18H11ClF2N2O2/c19-13-4-1-2-7-17(13)23-18(25)12(16(22-23)8-9-24)10-11-14(20)5-3-6-15(11)21/h1-10,22H/b12-10-,16-8+.
What are the key properties of (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde?
(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde has a molecular weight of 360.75 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde is sourced from PubChem (CID 129207724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).