(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one

C24H28ClNO3 — CID 44599167

IUPAC(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)cc1CN1CCC(C)CC1
InChIInChI=1S/C24H28ClNO3/c1-3-29-24-15-23(28)20(14-19(24)16-26-12-10-17(2)11-13-26)22(27)9-8-18-6-4-5-7-21(18)25/h4-9,14-15,17,28H,3,10-13,16H2,1-2H3/b9-8+
InChIKeyHGQVQVXDTPHGDG-CMDGGOBGSA-N
MW413.95 g/mol
LogP5.57
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 44599167) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID44599167
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)cc1CN1CCC(C)CC1
InChIInChI=1S/C24H28ClNO3/c1-3-29-24-15-23(28)20(14-19(24)16-26-12-10-17(2)11-13-26)22(27)9-8-18-6-4-5-7-21(18)25/h4-9,14-15,17,28H,3,10-13,16H2,1-2H3/b9-8+
InChIKeyHGQVQVXDTPHGDG-CMDGGOBGSA-N
XLogP5.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 44600770
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44598993
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 44578594
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44600925
tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate
CID 174040390
1-(2,5-dichlorophenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 131632720
(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
CID 44601241
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one
CID 154688608
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one (CID 44599167) is (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)cc1CN1CCC(C)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is HGQVQVXDTPHGDG-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-3-29-24-15-23(28)20(14-19(24)16-26-12-10-17(2)11-13-26)22(27)9-8-18-6-4-5-7-21(18)25/h4-9,14-15,17,28H,3,10-13,16H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 413.95 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 44599167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).