(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid

C22H19NO7 — CID 174558299

IUPAC(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid
SMILESNC(C(=O)O)C(=O)/C=C/C(=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19NO7/c23-21(22(25)26)16(24)4-1-13(7-14-2-5-17-19(9-14)29-11-27-17)8-15-3-6-18-20(10-15)30-12-28-18/h1-7,9-10,21H,8,11-12,23H2,(H,25,26)/b4-1+,13-7-
InChIKeyGBPQYPUYVAXMGG-LJFOGHRTSA-N
MW409.39 g/mol
LogP2.31
Rot. Bonds7

About (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid

(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid (PubChem CID 174558299) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid
PubChem CID174558299
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid
SMILESNC(C(=O)O)C(=O)/C=C/C(=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19NO7/c23-21(22(25)26)16(24)4-1-13(7-14-2-5-17-19(9-14)29-11-27-17)8-15-3-6-18-20(10-15)30-12-28-18/h1-7,9-10,21H,8,11-12,23H2,(H,25,26)/b4-1+,13-7-
InChIKeyGBPQYPUYVAXMGG-LJFOGHRTSA-N
XLogP2.31
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate
CID 11035923
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid?
The IUPAC name of (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid (CID 174558299) is (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid.
What is the SMILES notation for (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid?
The canonical SMILES for (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid is NC(C(=O)O)C(=O)/C=C/C(=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid?
The InChIKey is GBPQYPUYVAXMGG-LJFOGHRTSA-N. The full InChI is InChI=1S/C22H19NO7/c23-21(22(25)26)16(24)4-1-13(7-14-2-5-17-19(9-14)29-11-27-17)8-15-3-6-18-20(10-15)30-12-28-18/h1-7,9-10,21H,8,11-12,23H2,(H,25,26)/b4-1+,13-7-.
What are the key properties of (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid?
(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid has a molecular weight of 409.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid is sourced from PubChem (CID 174558299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).