4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one

C23H24N2O5 — CID 171804300

IUPAC4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one
SMILESC/C(=C(/N)CCCOCc1ccc2c(c1)OCO2)c1c(N)c2ccccc2oc1=O
InChIInChI=1S/C23H24N2O5/c1-14(21-22(25)16-5-2-3-7-18(16)30-23(21)26)17(24)6-4-10-27-12-15-8-9-19-20(11-15)29-13-28-19/h2-3,5,7-9,11H,4,6,10,12-13,24-25H2,1H3/b17-14-
InChIKeyRCPRKLXBYYKRRY-VKAVYKQESA-N
MW408.45 g/mol
LogP3.79
Rot. Bonds7

About 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one

4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one (PubChem CID 171804300) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one.

Molecular Properties

Compound Name4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one
PubChem CID171804300
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one
SMILESC/C(=C(/N)CCCOCc1ccc2c(c1)OCO2)c1c(N)c2ccccc2oc1=O
InChIInChI=1S/C23H24N2O5/c1-14(21-22(25)16-5-2-3-7-18(16)30-23(21)26)17(24)6-4-10-27-12-15-8-9-19-20(11-15)29-13-28-19/h2-3,5,7-9,11H,4,6,10,12-13,24-25H2,1H3/b17-14-
InChIKeyRCPRKLXBYYKRRY-VKAVYKQESA-N
XLogP3.79
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]-2H-chromeno[4,3-b][1,4]oxazin-5-one
CID 171804089
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
CID 62031244
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
5-(6-propan-2-yloxyhexoxymethyl)-1,3-benzodioxole
CID 163959918
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
N-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 4789921
5-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445733

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one?
The IUPAC name of 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one (CID 171804300) is 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one.
What is the SMILES notation for 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one?
The canonical SMILES for 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one is C/C(=C(/N)CCCOCc1ccc2c(c1)OCO2)c1c(N)c2ccccc2oc1=O.
What is the InChIKey of 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one?
The InChIKey is RCPRKLXBYYKRRY-VKAVYKQESA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(21-22(25)16-5-2-3-7-18(16)30-23(21)26)17(24)6-4-10-27-12-15-8-9-19-20(11-15)29-13-28-19/h2-3,5,7-9,11H,4,6,10,12-13,24-25H2,1H3/b17-14-.
What are the key properties of 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one?
4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one has a molecular weight of 408.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one is sourced from PubChem (CID 171804300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).