2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde

C17H9Cl3F4O — CID 130292396

IUPAC2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde
SMILESO=Cc1ccc(/C(F)=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H9Cl3F4O/c18-13-4-3-9(5-15(13)20)12(17(22,23)24)7-16(21)10-1-2-11(8-25)14(19)6-10/h1-8,12H/b16-7-
InChIKeyKGHYTIDEWBIGDP-APSNUPSMSA-N
MW411.61 g/mol
LogP7.12
Rot. Bonds4

About 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde

2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde (PubChem CID 130292396) has the molecular formula C17H9Cl3F4O and a molecular weight of 411.61 g/mol. Its IUPAC name is 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde
PubChem CID130292396
Molecular FormulaC17H9Cl3F4O
Molecular Weight411.61 g/mol
Exact Mass409.97
IUPAC Name2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde
SMILESO=Cc1ccc(/C(F)=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H9Cl3F4O/c18-13-4-3-9(5-15(13)20)12(17(22,23)24)7-16(21)10-1-2-11(8-25)14(19)6-10/h1-8,12H/b16-7-
InChIKeyKGHYTIDEWBIGDP-APSNUPSMSA-N
XLogP7.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde?
The IUPAC name of 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde (CID 130292396) is 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde.
What is the SMILES notation for 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde?
The canonical SMILES for 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde is O=Cc1ccc(/C(F)=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde?
The InChIKey is KGHYTIDEWBIGDP-APSNUPSMSA-N. The full InChI is InChI=1S/C17H9Cl3F4O/c18-13-4-3-9(5-15(13)20)12(17(22,23)24)7-16(21)10-1-2-11(8-25)14(19)6-10/h1-8,12H/b16-7-.
What are the key properties of 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde?
2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde has a molecular weight of 411.61 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde is sourced from PubChem (CID 130292396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).