1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane

C28H45Cl2F3N2O — CID 143813493

IUPAC1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane
SMILESC=C(C)NC(=O)/C(C)=C(C)/C(CCC)=N/C.CC.CCCCC(F)(F)F.CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H22N2O.C8H8Cl2.C5H9F3.C2H6/c1-7-8-12(14-6)10(4)11(5)13(16)15-9(2)3;1-2-6-3-4-7(9)8(10)5-6;1-2-3-4-5(6,7)8;1-2/h2,7-8H2,1,3-6H3,(H,15,16);3-5H,2H2,1H3;2-4H2,1H3;1-2H3/b11-10+,14-12+;;;
InChIKeyYDIOMKKCIJDEPR-LJOAKSRLSA-N
MW553.58 g/mol
LogP10.16
Rot. Bonds8

About 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane

1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane (PubChem CID 143813493) has the molecular formula C28H45Cl2F3N2O and a molecular weight of 553.58 g/mol. Its IUPAC name is 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane.

Molecular Properties

Compound Name1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane
PubChem CID143813493
Molecular FormulaC28H45Cl2F3N2O
Molecular Weight553.58 g/mol
Exact Mass552.29
IUPAC Name1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane
SMILESC=C(C)NC(=O)/C(C)=C(C)/C(CCC)=N/C.CC.CCCCC(F)(F)F.CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H22N2O.C8H8Cl2.C5H9F3.C2H6/c1-7-8-12(14-6)10(4)11(5)13(16)15-9(2)3;1-2-6-3-4-7(9)8(10)5-6;1-2-3-4-5(6,7)8;1-2/h2,7-8H2,1,3-6H3,(H,15,16);3-5H,2H2,1H3;2-4H2,1H3;1-2H3/b11-10+,14-12+;;;
InChIKeyYDIOMKKCIJDEPR-LJOAKSRLSA-N
XLogP10.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[cyclopropyl-[3-(3,4-dichlorophenyl)but-3-en-2-yl]carbamoyl]-4,4-difluoro-N-methylbut-2-enimidoyl fluoride
CID 174099629
4-(3,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 118851915
(E)-3-amino-N-[3-(3,4-dichlorophenyl)propyl]-4,5-diiminohex-2-enamide
CID 142932864

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane?
The IUPAC name of 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane (CID 143813493) is 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane.
What is the SMILES notation for 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane?
The canonical SMILES for 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane is C=C(C)NC(=O)/C(C)=C(C)/C(CCC)=N/C.CC.CCCCC(F)(F)F.CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane?
The InChIKey is YDIOMKKCIJDEPR-LJOAKSRLSA-N. The full InChI is InChI=1S/C13H22N2O.C8H8Cl2.C5H9F3.C2H6/c1-7-8-12(14-6)10(4)11(5)13(16)15-9(2)3;1-2-6-3-4-7(9)8(10)5-6;1-2-3-4-5(6,7)8;1-2/h2,7-8H2,1,3-6H3,(H,15,16);3-5H,2H2,1H3;2-4H2,1H3;1-2H3/b11-10+,14-12+;;;.
What are the key properties of 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane?
1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane has a molecular weight of 553.58 g/mol, XLogP of 10.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-ethylbenzene;(E)-2,3-dimethyl-4-methylimino-N-prop-1-en-2-ylhept-2-enamide;ethane;1,1,1-trifluoropentane is sourced from PubChem (CID 143813493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).