4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde

C26H19Cl3F6N2O2 — CID 142446058

IUPAC4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde
SMILESCc1cc(C(/C=C(\F)c2ccc(C=O)c(C(F)(F)Nc3c(O)c(Cl)nc(C)c3Cl)c2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C26H19Cl3F6N2O2/c1-11-6-16(8-19(27)12(11)2)17(25(31,32)33)9-20(30)14-4-5-15(10-38)18(7-14)26(34,35)37-22-21(28)13(3)36-24(29)23(22)39/h4-10,17,39H,1-3H3,(H,36,37)/b20-9-
InChIKeyVFRONHRDQGORLM-UKWGHVSLSA-N
MW611.80 g/mol
LogP9.30
Rot. Bonds7

About 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde

4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde (PubChem CID 142446058) has the molecular formula C26H19Cl3F6N2O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde
PubChem CID142446058
Molecular FormulaC26H19Cl3F6N2O2
Molecular Weight611.80 g/mol
Exact Mass610.04
IUPAC Name4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde
SMILESCc1cc(C(/C=C(\F)c2ccc(C=O)c(C(F)(F)Nc3c(O)c(Cl)nc(C)c3Cl)c2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C26H19Cl3F6N2O2/c1-11-6-16(8-19(27)12(11)2)17(25(31,32)33)9-20(30)14-4-5-15(10-38)18(7-14)26(34,35)37-22-21(28)13(3)36-24(29)23(22)39/h4-10,17,39H,1-3H3,(H,36,37)/b20-9-
InChIKeyVFRONHRDQGORLM-UKWGHVSLSA-N
XLogP9.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]benzaldehyde
CID 130292396
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236283
4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile
CID 135348272
1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 130291799
1-[1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethenyl]-1-(3,6-dichloropyridazin-4-yl)hydrazine
CID 142445992
N'-(2,3,5,6-tetrachloro-4-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341700
1-chloro-2-fluoro-4-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 130290937
1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene
CID 130289020
1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
CID 130291666
1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 130236206
1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
CID 158790677
2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
CID 158542559

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde?
The IUPAC name of 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde (CID 142446058) is 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde.
What is the SMILES notation for 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde?
The canonical SMILES for 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde is Cc1cc(C(/C=C(\F)c2ccc(C=O)c(C(F)(F)Nc3c(O)c(Cl)nc(C)c3Cl)c2)C(F)(F)F)cc(Cl)c1C.
What is the InChIKey of 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde?
The InChIKey is VFRONHRDQGORLM-UKWGHVSLSA-N. The full InChI is InChI=1S/C26H19Cl3F6N2O2/c1-11-6-16(8-19(27)12(11)2)17(25(31,32)33)9-20(30)14-4-5-15(10-38)18(7-14)26(34,35)37-22-21(28)13(3)36-24(29)23(22)39/h4-10,17,39H,1-3H3,(H,36,37)/b20-9-.
What are the key properties of 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde?
4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde has a molecular weight of 611.80 g/mol, XLogP of 9.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-[[(2,5-dichloro-3-hydroxy-6-methyl-4-pyridinyl)amino]-difluoromethyl]benzaldehyde is sourced from PubChem (CID 142446058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).