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

C24H27Cl2NO3 — CID 44598993

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCCCC1C
InChIInChI=1S/C24H27Cl2NO3/c1-3-30-24-14-23(29)20(12-18(24)15-27-11-5-4-6-16(27)2)22(28)10-8-17-7-9-19(25)13-21(17)26/h7-10,12-14,16,29H,3-6,11,15H2,1-2H3/b10-8+
InChIKeyITWPCCOAYGKNIS-CSKARUKUSA-N
MW448.39 g/mol
LogP6.37
Rot. Bonds7

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

(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 44598993) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID44598993
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCCCC1C
InChIInChI=1S/C24H27Cl2NO3/c1-3-30-24-14-23(29)20(12-18(24)15-27-11-5-4-6-16(27)2)22(28)10-8-17-7-9-19(25)13-21(17)26/h7-10,12-14,16,29H,3-6,11,15H2,1-2H3/b10-8+
InChIKeyITWPCCOAYGKNIS-CSKARUKUSA-N
XLogP6.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.37
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-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44599167
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
(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
CID 44601241
ethyl 1-[(E)-5-(2,4-dichlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate
CID 140528510
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44600925
4,5-dichloro-2-[(2-methylpiperidin-1-yl)methyl]phenol;methanol
CID 156723320
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
1-(2,5-dichlorophenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 131632720
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
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 44578594
(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 51673713

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one (CID 44598993) is (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCCCC1C.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is ITWPCCOAYGKNIS-CSKARUKUSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-3-30-24-14-23(29)20(12-18(24)15-27-11-5-4-6-16(27)2)22(28)10-8-17-7-9-19(25)13-21(17)26/h7-10,12-14,16,29H,3-6,11,15H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 448.39 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 44598993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).