(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide

C18H25NO7 — CID 134582435

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2OC(C)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C18H25NO7/c1-10-16(21)18(23)17(22)14(26-10)9-19-15(20)7-5-11-4-6-12(24-2)13(8-11)25-3/h4-8,10,14,16-18,21-23H,9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyQROABCURGVOZGA-FNORWQNLSA-N
MW367.40 g/mol
LogP-0.30
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide (PubChem CID 134582435) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide
PubChem CID134582435
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2OC(C)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C18H25NO7/c1-10-16(21)18(23)17(22)14(26-10)9-19-15(20)7-5-11-4-6-12(24-2)13(8-11)25-3/h4-8,10,14,16-18,21-23H,9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyQROABCURGVOZGA-FNORWQNLSA-N
XLogP-0.30
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123273578
(E)-4-(3,4-dimethoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 45268031
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide (CID 134582435) is (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2OC(C)C(O)C(O)C2O)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide?
The InChIKey is QROABCURGVOZGA-FNORWQNLSA-N. The full InChI is InChI=1S/C18H25NO7/c1-10-16(21)18(23)17(22)14(26-10)9-19-15(20)7-5-11-4-6-12(24-2)13(8-11)25-3/h4-8,10,14,16-18,21-23H,9H2,1-3H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide has a molecular weight of 367.40 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 134582435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).