(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

C23H27NO5 — CID 138507962

IUPAC(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2c(OC)cc(C)c(CN3CCOCC3)c2O)c1
InChIInChI=1S/C23H27NO5/c1-16-13-21(28-3)22(23(26)19(16)15-24-9-11-29-12-10-24)20(25)8-7-17-5-4-6-18(14-17)27-2/h4-8,13-14,26H,9-12,15H2,1-3H3/b8-7+
InChIKeyDKDWJUPDPBYAOA-BQYQJAHWSA-N
MW397.47 g/mol
LogP3.45
Rot. Bonds7

About (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 138507962) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID138507962
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2c(OC)cc(C)c(CN3CCOCC3)c2O)c1
InChIInChI=1S/C23H27NO5/c1-16-13-21(28-3)22(23(26)19(16)15-24-9-11-29-12-10-24)20(25)8-7-17-5-4-6-18(14-17)27-2/h4-8,13-14,26H,9-12,15H2,1-3H3/b8-7+
InChIKeyDKDWJUPDPBYAOA-BQYQJAHWSA-N
XLogP3.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 138507968
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 27396981
3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
CID 89012569
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8684945
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 25208635
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 138507962) is (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2c(OC)cc(C)c(CN3CCOCC3)c2O)c1.
What is the InChIKey of (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DKDWJUPDPBYAOA-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-13-21(28-3)22(23(26)19(16)15-24-9-11-29-12-10-24)20(25)8-7-17-5-4-6-18(14-17)27-2/h4-8,13-14,26H,9-12,15H2,1-3H3/b8-7+.
What are the key properties of (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 397.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 138507962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).