7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

C24H31NO6 — CID 162944674

IUPAC7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCCNCc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O
InChIInChI=1S/C24H31NO6/c1-3-25-15-19-12-18(14-23(24(19)29)31-16-26)6-4-5-7-20(27)10-8-17-9-11-21(28)22(13-17)30-2/h5,7,9,11-14,25-26,28-29H,3-4,6,8,10,15-16H2,1-2H3
InChIKeyNQAYEMIQTZMDKD-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.24
Rot. Bonds13

About 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (PubChem CID 162944674) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID162944674
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCCNCc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O
InChIInChI=1S/C24H31NO6/c1-3-25-15-19-12-18(14-23(24(19)29)31-16-26)6-4-5-7-20(27)10-8-17-9-11-21(28)22(13-17)30-2/h5,7,9,11-14,25-26,28-29H,3-4,6,8,10,15-16H2,1-2H3
InChIKeyNQAYEMIQTZMDKD-UHFFFAOYSA-N
XLogP3.24
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.24
H-Bond Donors ≤ 54
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)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
CID 86067900
(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 121289546
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
CID 53357194

Frequently Asked Questions

What is the IUPAC name of 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The IUPAC name of 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (CID 162944674) is 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.
What is the SMILES notation for 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The canonical SMILES for 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is CCNCc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O.
What is the InChIKey of 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The InChIKey is NQAYEMIQTZMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-3-25-15-19-12-18(14-23(24(19)29)31-16-26)6-4-5-7-20(27)10-8-17-9-11-21(28)22(13-17)30-2/h5,7,9,11-14,25-26,28-29H,3-4,6,8,10,15-16H2,1-2H3.
What are the key properties of 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one has a molecular weight of 429.51 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 162944674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).