(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

C24H29NO6 — CID 139310675

IUPAC(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOC1=C(OCCN)CCC(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)=C1
InChIInChI=1S/C24H29NO6/c1-28-21-10-6-17(14-23(21)29-2)4-8-19(26)16-20(27)9-5-18-7-11-22(31-13-12-25)24(15-18)30-3/h4-6,8-10,14-15H,7,11-13,16,25H2,1-3H3/b8-4+,9-5+
InChIKeyDAEQXBPQCRKARR-KBXRYBNXSA-N
MW427.50 g/mol
LogP3.36
Rot. Bonds12

About (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 139310675) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID139310675
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOC1=C(OCCN)CCC(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)=C1
InChIInChI=1S/C24H29NO6/c1-28-21-10-6-17(14-23(21)29-2)4-8-19(26)16-20(27)9-5-18-7-11-22(31-13-12-25)24(15-18)30-3/h4-6,8-10,14-15H,7,11-13,16,25H2,1-3H3/b8-4+,9-5+
InChIKeyDAEQXBPQCRKARR-KBXRYBNXSA-N
XLogP3.36
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
CID 126635810
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione
CID 139310880
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 139310675) is (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is COC1=C(OCCN)CCC(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)=C1.
What is the InChIKey of (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is DAEQXBPQCRKARR-KBXRYBNXSA-N. The full InChI is InChI=1S/C24H29NO6/c1-28-21-10-6-17(14-23(21)29-2)4-8-19(26)16-20(27)9-5-18-7-11-22(31-13-12-25)24(15-18)30-3/h4-6,8-10,14-15H,7,11-13,16,25H2,1-3H3/b8-4+,9-5+.
What are the key properties of (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 427.50 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 139310675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).