(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one

C11H10Cl3NO — CID 155970268

IUPAC(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3NO/c1-15(2)4-3-11(16)7-5-9(13)10(14)6-8(7)12/h3-6H,1-2H3/b4-3+
InChIKeyARBUOLRDDSFGCM-ONEGZZNKSA-N
MW278.57 g/mol
LogP3.90
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one (PubChem CID 155970268) has the molecular formula C11H10Cl3NO and a molecular weight of 278.57 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
PubChem CID155970268
Molecular FormulaC11H10Cl3NO
Molecular Weight278.57 g/mol
Exact Mass276.98
IUPAC Name(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3NO/c1-15(2)4-3-11(16)7-5-9(13)10(14)6-8(7)12/h3-6H,1-2H3/b4-3+
InChIKeyARBUOLRDDSFGCM-ONEGZZNKSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 86070527
(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 171617110
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 19711146
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]acetamide
CID 30850442
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452921
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
N-[2-chloro-5-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide
CID 23160556
1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one
CID 2766149
(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 23537002

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one (CID 155970268) is (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one?
The InChIKey is ARBUOLRDDSFGCM-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10Cl3NO/c1-15(2)4-3-11(16)7-5-9(13)10(14)6-8(7)12/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one has a molecular weight of 278.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 155970268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).