(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol

C17H25NO4 — CID 72694813

IUPAC(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol
SMILESCCNC(O)/C=C/C=C/[C@H](O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H25NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,17-20H,4,11H2,1-3H3/b7-5+,8-6+/t14-,17?/m0/s1
InChIKeyMXLRDEAHZQGWBA-AJXBHJDUSA-N
MW307.39 g/mol
LogP1.65
Rot. Bonds9

About (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol

(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol (PubChem CID 72694813) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol.

Molecular Properties

Compound Name(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol
PubChem CID72694813
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol
SMILESCCNC(O)/C=C/C=C/[C@H](O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H25NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,17-20H,4,11H2,1-3H3/b7-5+,8-6+/t14-,17?/m0/s1
InChIKeyMXLRDEAHZQGWBA-AJXBHJDUSA-N
XLogP1.65
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
14-(3,4-dimethoxyphenyl)-5,12-dihydroxy-N,N-dimethyltetradeca-6,8,10-trienamide
CID 54564276
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
1-(3,4-dimethoxyphenyl)-3,3-dimethylpentan-2-ol
CID 63018220
2-(3,4-dimethoxyphenyl)-N-ethyl-1-pyrazin-2-ylethanamine
CID 63969018
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol?
The IUPAC name of (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol (CID 72694813) is (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol.
What is the SMILES notation for (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol?
The canonical SMILES for (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol is CCNC(O)/C=C/C=C/[C@H](O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol?
The InChIKey is MXLRDEAHZQGWBA-AJXBHJDUSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,17-20H,4,11H2,1-3H3/b7-5+,8-6+/t14-,17?/m0/s1.
What are the key properties of (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol?
(2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol has a molecular weight of 307.39 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-1-(ethylamino)hepta-2,4-diene-1,6-diol is sourced from PubChem (CID 72694813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).