3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one

C20H22ClNO4 — CID 141094805

IUPAC3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(O)c1CN(C)C
InChIInChI=1S/C20H22ClNO4/c1-22(2)12-14-17(25-3)11-18(26-4)19(20(14)24)16(23)10-9-13-7-5-6-8-15(13)21/h5-11,24H,12H2,1-4H3
InChIKeyKDHRQLDTMXCYPH-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.02
Rot. Bonds7

About 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one

3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 141094805) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
PubChem CID141094805
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(O)c1CN(C)C
InChIInChI=1S/C20H22ClNO4/c1-22(2)12-14-17(25-3)11-18(26-4)19(20(14)24)16(23)10-9-13-7-5-6-8-15(13)21/h5-11,24H,12H2,1-4H3
InChIKeyKDHRQLDTMXCYPH-UHFFFAOYSA-N
XLogP4.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472357
(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
(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467
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
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
CID 16724714
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25208788
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
(E)-3-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 966348

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one (CID 141094805) is 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one is COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(O)c1CN(C)C.
What is the InChIKey of 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is KDHRQLDTMXCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-22(2)12-14-17(25-3)11-18(26-4)19(20(14)24)16(23)10-9-13-7-5-6-8-15(13)21/h5-11,24H,12H2,1-4H3.
What are the key properties of 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one?
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 375.85 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 141094805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).