(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one

C21H27NO5 — CID 138507975

IUPAC(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCCN(CCOC)Cc1c(C)cc(OC)c(C(=O)/C=C/c2ccco2)c1O
InChIInChI=1S/C21H27NO5/c1-5-22(10-12-25-3)14-17-15(2)13-19(26-4)20(21(17)24)18(23)9-8-16-7-6-11-27-16/h6-9,11,13,24H,5,10,12,14H2,1-4H3/b9-8+
InChIKeyQJAARMXYQMEETC-CMDGGOBGSA-N
MW373.45 g/mol
LogP3.67
Rot. Bonds10

About (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 138507975) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID138507975
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCCN(CCOC)Cc1c(C)cc(OC)c(C(=O)/C=C/c2ccco2)c1O
InChIInChI=1S/C21H27NO5/c1-5-22(10-12-25-3)14-17-15(2)13-19(26-4)20(21(17)24)18(23)9-8-16-7-6-11-27-16/h6-9,11,13,24H,5,10,12,14H2,1-4H3/b9-8+
InChIKeyQJAARMXYQMEETC-CMDGGOBGSA-N
XLogP3.67
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.67
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-(furan-2-yl)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 127045490
(E)-3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 133083417
3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one;[2-[3-(furan-2-yl)prop-2-enoyl]-3,5-dimethoxyphenyl] propanoate
CID 70551644
(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25208788
(E)-3-(furan-2-yl)-N-(furan-3-ylmethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 71803931
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 138507962
(E)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 60553181
N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 76867605
4-[[ethyl(2-methoxyethyl)amino]methyl]-2,6-dimethylphenol
CID 82986228
3-[3-(furan-2-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
CID 2839593
1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 5219870
2-[2-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]acetohydrazide
CID 115465453

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one is CCN(CCOC)Cc1c(C)cc(OC)c(C(=O)/C=C/c2ccco2)c1O.
What is the InChIKey of (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is QJAARMXYQMEETC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H27NO5/c1-5-22(10-12-25-3)14-17-15(2)13-19(26-4)20(21(17)24)18(23)9-8-16-7-6-11-27-16/h6-9,11,13,24H,5,10,12,14H2,1-4H3/b9-8+.
What are the key properties of (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 373.45 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[ethyl(2-methoxyethyl)amino]methyl]-2-hydroxy-6-methoxy-4-methylphenyl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 138507975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).