(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one

C19H19Cl2NO3 — CID 86578550

IUPAC(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc(N(CCO)CCO)c1
InChIInChI=1S/C19H19Cl2NO3/c20-16-6-4-14(18(21)13-16)5-7-19(25)15-2-1-3-17(12-15)22(8-10-23)9-11-24/h1-7,12-13,23-24H,8-11H2/b7-5+
InChIKeyRDRDOHDZYAHKAM-FNORWQNLSA-N
MW380.27 g/mol
LogP3.68
Rot. Bonds8

About (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 86578550) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID86578550
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc(N(CCO)CCO)c1
InChIInChI=1S/C19H19Cl2NO3/c20-16-6-4-14(18(21)13-16)5-7-19(25)15-2-1-3-17(12-15)22(8-10-23)9-11-24/h1-7,12-13,23-24H,8-11H2/b7-5+
InChIKeyRDRDOHDZYAHKAM-FNORWQNLSA-N
XLogP3.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 86578548
(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 10474707
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 122396275
3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69216639
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
N-[3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]-2-(dimethylamino)acetamide
CID 68745214
(E)-3-(2,4-dichlorophenyl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 60740083
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one (CID 86578550) is (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc(N(CCO)CCO)c1.
What is the InChIKey of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is RDRDOHDZYAHKAM-FNORWQNLSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c20-16-6-4-14(18(21)13-16)5-7-19(25)15-2-1-3-17(12-15)22(8-10-23)9-11-24/h1-7,12-13,23-24H,8-11H2/b7-5+.
What are the key properties of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 380.27 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 86578550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).