2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

C25H27Cl2F3N2O2 — CID 144653196

IUPAC2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCNC1(C(=O)NCC(F)(F)F)CC1.Cc1cc(C/C=C/c2ccc(C=O)c(Cl)c2)cc(Cl)c1C
InChIInChI=1S/C18H16Cl2O.C7H11F3N2O/c1-12-8-15(10-17(19)13(12)2)5-3-4-14-6-7-16(11-21)18(20)9-14;1-11-6(2-3-6)5(13)12-4-7(8,9)10/h3-4,6-11H,5H2,1-2H3;11H,2-4H2,1H3,(H,12,13)/b4-3+;
InChIKeyASAUYVHPYVVCCZ-BJILWQEISA-N
MW515.40 g/mol
LogP6.10
Rot. Bonds7

About 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 144653196) has the molecular formula C25H27Cl2F3N2O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
PubChem CID144653196
Molecular FormulaC25H27Cl2F3N2O2
Molecular Weight515.40 g/mol
Exact Mass514.14
IUPAC Name2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCNC1(C(=O)NCC(F)(F)F)CC1.Cc1cc(C/C=C/c2ccc(C=O)c(Cl)c2)cc(Cl)c1C
InChIInChI=1S/C18H16Cl2O.C7H11F3N2O/c1-12-8-15(10-17(19)13(12)2)5-3-4-14-6-7-16(11-21)18(20)9-14;1-11-6(2-3-6)5(13)12-4-7(8,9)10/h3-4,6-11H,5H2,1-2H3;11H,2-4H2,1H3,(H,12,13)/b4-3+;
InChIKeyASAUYVHPYVVCCZ-BJILWQEISA-N
XLogP6.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 56.10
H-Bond Donors ≤ 52
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 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 144653196) is 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is CNC1(C(=O)NCC(F)(F)F)CC1.Cc1cc(C/C=C/c2ccc(C=O)c(Cl)c2)cc(Cl)c1C.
What is the InChIKey of 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is ASAUYVHPYVVCCZ-BJILWQEISA-N. The full InChI is InChI=1S/C18H16Cl2O.C7H11F3N2O/c1-12-8-15(10-17(19)13(12)2)5-3-4-14-6-7-16(11-21)18(20)9-14;1-11-6(2-3-6)5(13)12-4-7(8,9)10/h3-4,6-11H,5H2,1-2H3;11H,2-4H2,1H3,(H,12,13)/b4-3+;.
What are the key properties of 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 144653196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).