(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide

C20H18ClF3N2O3 — CID 33257278

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCN(C)C(=O)COc1ccc(NC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-26(2)19(28)12-29-16-7-5-15(6-8-16)25-18(27)10-3-13-11-14(20(22,23)24)4-9-17(13)21/h3-11H,12H2,1-2H3,(H,25,27)/b10-3+
InChIKeyJZTMMJBBIFBNHO-XCVCLJGOSA-N
MW426.82 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 33257278) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID33257278
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCN(C)C(=O)COc1ccc(NC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-26(2)19(28)12-29-16-7-5-15(6-8-16)25-18(27)10-3-13-11-14(20(22,23)24)4-9-17(13)21/h3-11H,12H2,1-2H3,(H,25,27)/b10-3+
InChIKeyJZTMMJBBIFBNHO-XCVCLJGOSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
CID 18809046
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 33256092
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate
CID 76870565
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884317
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 2791739

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 33257278) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide is CN(C)C(=O)COc1ccc(NC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is JZTMMJBBIFBNHO-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-26(2)19(28)12-29-16-7-5-15(6-8-16)25-18(27)10-3-13-11-14(20(22,23)24)4-9-17(13)21/h3-11H,12H2,1-2H3,(H,25,27)/b10-3+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 426.82 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 33257278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).