(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one

C24H31NO6 — CID 25208788

IUPAC(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCCN(CC)Cc1c(OCOC)cc(OCOC)c(C(=O)/C=C/c2ccccc2)c1O
InChIInChI=1S/C24H31NO6/c1-5-25(6-2)15-19-21(30-16-28-3)14-22(31-17-29-4)23(24(19)27)20(26)13-12-18-10-8-7-9-11-18/h7-14,27H,5-6,15-17H2,1-4H3/b13-12+
InChIKeyPMUBEJTZOIWMSW-OUKQBFOZSA-N
MW429.51 g/mol
LogP4.10
Rot. Bonds13

About (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 25208788) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
PubChem CID25208788
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCCN(CC)Cc1c(OCOC)cc(OCOC)c(C(=O)/C=C/c2ccccc2)c1O
InChIInChI=1S/C24H31NO6/c1-5-25(6-2)15-19-21(30-16-28-3)14-22(31-17-29-4)23(24(19)27)20(26)13-12-18-10-8-7-9-11-18/h7-14,27H,5-6,15-17H2,1-4H3/b13-12+
InChIKeyPMUBEJTZOIWMSW-OUKQBFOZSA-N
XLogP4.10
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 25208635
1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 168878103
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445564
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 141094805
(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 138507975
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one (CID 25208788) is (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one is CCN(CC)Cc1c(OCOC)cc(OCOC)c(C(=O)/C=C/c2ccccc2)c1O.
What is the InChIKey of (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is PMUBEJTZOIWMSW-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H31NO6/c1-5-25(6-2)15-19-21(30-16-28-3)14-22(31-17-29-4)23(24(19)27)20(26)13-12-18-10-8-7-9-11-18/h7-14,27H,5-6,15-17H2,1-4H3/b13-12+.
What are the key properties of (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 429.51 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 25208788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).