N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide

C27H23ClF3NO2 — CID 134217529

IUPACN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN(C)C(=O)c3ccccc3C=O)cc2)C(F)(F)F)c1
InChIInChI=1S/C27H23ClF3NO2/c1-18-13-22(15-23(28)14-18)25(27(29,30)31)12-11-19-7-9-20(10-8-19)16-32(2)26(34)24-6-4-3-5-21(24)17-33/h3-15,17,25H,16H2,1-2H3/b12-11+
InChIKeyZNIROKAIZRSVOM-VAWYXSNFSA-N
MW485.93 g/mol
LogP7.09
Rot. Bonds7

About N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide

N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide (PubChem CID 134217529) has the molecular formula C27H23ClF3NO2 and a molecular weight of 485.93 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide
PubChem CID134217529
Molecular FormulaC27H23ClF3NO2
Molecular Weight485.93 g/mol
Exact Mass485.14
IUPAC NameN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN(C)C(=O)c3ccccc3C=O)cc2)C(F)(F)F)c1
InChIInChI=1S/C27H23ClF3NO2/c1-18-13-22(15-23(28)14-18)25(27(29,30)31)12-11-19-7-9-20(10-8-19)16-32(2)26(34)24-6-4-3-5-21(24)17-33/h3-15,17,25H,16H2,1-2H3/b12-11+
InChIKeyZNIROKAIZRSVOM-VAWYXSNFSA-N
XLogP7.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide?
The IUPAC name of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide (CID 134217529) is N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide.
What is the SMILES notation for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide?
The canonical SMILES for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide is Cc1cc(Cl)cc(C(/C=C/c2ccc(CN(C)C(=O)c3ccccc3C=O)cc2)C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide?
The InChIKey is ZNIROKAIZRSVOM-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H23ClF3NO2/c1-18-13-22(15-23(28)14-18)25(27(29,30)31)12-11-19-7-9-20(10-8-19)16-32(2)26(34)24-6-4-3-5-21(24)17-33/h3-15,17,25H,16H2,1-2H3/b12-11+.
What are the key properties of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide?
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide has a molecular weight of 485.93 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide is sourced from PubChem (CID 134217529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).