(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C17H15NO6 — CID 44820134

IUPAC(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc3c(cc2N)OCO3)ccc1O
InChIInChI=1S/C17H15NO6/c1-21-14-6-10(2-4-12(14)19)3-5-17(20)24-13-8-16-15(7-11(13)18)22-9-23-16/h2-8,19H,9,18H2,1H3/b5-3+
InChIKeyCQCOOEXCEVRXKY-HWKANZROSA-N
MW329.31 g/mol
LogP2.33
Rot. Bonds4

About (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 44820134) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID44820134
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc3c(cc2N)OCO3)ccc1O
InChIInChI=1S/C17H15NO6/c1-21-14-6-10(2-4-12(14)19)3-5-17(20)24-13-8-16-15(7-11(13)18)22-9-23-16/h2-8,19H,9,18H2,1H3/b5-3+
InChIKeyCQCOOEXCEVRXKY-HWKANZROSA-N
XLogP2.33
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766091
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200360
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146

Frequently Asked Questions

What is the IUPAC name of (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 44820134) is (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2cc3c(cc2N)OCO3)ccc1O.
What is the InChIKey of (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CQCOOEXCEVRXKY-HWKANZROSA-N. The full InChI is InChI=1S/C17H15NO6/c1-21-14-6-10(2-4-12(14)19)3-5-17(20)24-13-8-16-15(7-11(13)18)22-9-23-16/h2-8,19H,9,18H2,1H3/b5-3+.
What are the key properties of (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 44820134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).