2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C20H14N2O8 — CID 1142753

IUPAC2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C20H14N2O8/c23-17(24)9-28-13-4-1-11(2-5-13)7-14-18(25)21-20(27)22(19(14)26)12-3-6-15-16(8-12)30-10-29-15/h1-8H,9-10H2,(H,23,24)(H,21,25,27)/b14-7-
InChIKeyRTHMLNZCPJOROH-AUWJEWJLSA-N
MW410.34 g/mol
LogP1.55
Rot. Bonds5

About 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1142753) has the molecular formula C20H14N2O8 and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID1142753
Molecular FormulaC20H14N2O8
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Name2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C20H14N2O8/c23-17(24)9-28-13-4-1-11(2-5-13)7-14-18(25)21-20(27)22(19(14)26)12-3-6-15-16(8-12)30-10-29-15/h1-8H,9-10H2,(H,23,24)(H,21,25,27)/b14-7-
InChIKeyRTHMLNZCPJOROH-AUWJEWJLSA-N
XLogP1.55
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2275017
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075
(2S)-2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015798
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126389027
2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574283
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
2-[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 7316469

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 1142753) is 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is RTHMLNZCPJOROH-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H14N2O8/c23-17(24)9-28-13-4-1-11(2-5-13)7-14-18(25)21-20(27)22(19(14)26)12-3-6-15-16(8-12)30-10-29-15/h1-8H,9-10H2,(H,23,24)(H,21,25,27)/b14-7-.
What are the key properties of 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 410.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1142753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).