(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one

C23H26ClNO5 — CID 53472357

IUPAC(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C23H26ClNO5/c1-25-11-10-15(17(25)13-26)21-19(29-2)12-20(30-3)22(23(21)28)18(27)9-8-14-6-4-5-7-16(14)24/h4-9,12,15,17,26,28H,10-11,13H2,1-3H3/b9-8+
InChIKeyBEMOAVFPCYTKCS-CMDGGOBGSA-N
MW431.92 g/mol
LogP3.74
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 53472357) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
PubChem CID53472357
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C23H26ClNO5/c1-25-11-10-15(17(25)13-26)21-19(29-2)12-20(30-3)22(23(21)28)18(27)9-8-14-6-4-5-7-16(14)24/h4-9,12,15,17,26,28H,10-11,13H2,1-3H3/b9-8+
InChIKeyBEMOAVFPCYTKCS-CMDGGOBGSA-N
XLogP3.74
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472538
3-(2-chlorophenyl)-1-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]prop-2-en-1-one
CID 123816694
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 141094805
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
2-(2,3-dichlorophenyl)-5,7-dihydroxy-3-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261801
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67407987
3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one
CID 177124113
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
CID 137375467

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one (CID 53472357) is (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one is COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is BEMOAVFPCYTKCS-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-25-11-10-15(17(25)13-26)21-19(29-2)12-20(30-3)22(23(21)28)18(27)9-8-14-6-4-5-7-16(14)24/h4-9,12,15,17,26,28H,10-11,13H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 431.92 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 53472357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).