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

C19H20ClNO3 — CID 86578548

IUPAC(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1cccc(N(CCO)CCO)c1
InChIInChI=1S/C19H20ClNO3/c20-17-7-4-15(5-8-17)6-9-19(24)16-2-1-3-18(14-16)21(10-12-22)11-13-23/h1-9,14,22-23H,10-13H2/b9-6+
InChIKeyRIQOQDNPBZJMSE-RMKNXTFCSA-N
MW345.83 g/mol
LogP3.03
Rot. Bonds8

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

(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 86578548) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID86578548
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1cccc(N(CCO)CCO)c1
InChIInChI=1S/C19H20ClNO3/c20-17-7-4-15(5-8-17)6-9-19(24)16-2-1-3-18(14-16)21(10-12-22)11-13-23/h1-9,14,22-23H,10-13H2/b9-6+
InChIKeyRIQOQDNPBZJMSE-RMKNXTFCSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.03
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-(2,4-dichlorophenyl)prop-2-en-1-one
CID 86578550
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 122396275
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 129407480
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 155385945
3-(4-chlorophenyl)-1-phenanthren-3-ylprop-2-en-1-one
CID 2795097
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
CID 177378529
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 10474707
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 86578548) is (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1cccc(N(CCO)CCO)c1.
What is the InChIKey of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is RIQOQDNPBZJMSE-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H20ClNO3/c20-17-7-4-15(5-8-17)6-9-19(24)16-2-1-3-18(14-16)21(10-12-22)11-13-23/h1-9,14,22-23H,10-13H2/b9-6+.
What are the key properties of (E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 345.83 g/mol, XLogP of 3.03, 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-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 86578548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).