1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide

C21H19N3O6 — CID 135735427

IUPAC1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccc(OC)cc3)cc2c1O
InChIInChI=1S/C21H19N3O6/c1-3-10-24-20(27)16-9-4-13(11-17(16)21(24)28)19(26)23-22-18(25)12-30-15-7-5-14(29-2)6-8-15/h3-9,11,27-28H,1,10,12H2,2H3/b23-22+
InChIKeyKBERZMONJGIIOA-GHVJWSGMSA-N
MW409.40 g/mol
LogP3.45
Rot. Bonds7

About 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide

1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135735427) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135735427
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccc(OC)cc3)cc2c1O
InChIInChI=1S/C21H19N3O6/c1-3-10-24-20(27)16-9-4-13(11-17(16)21(24)28)19(26)23-22-18(25)12-30-15-7-5-14(29-2)6-8-15/h3-9,11,27-28H,1,10,12H2,2H3/b23-22+
InChIKeyKBERZMONJGIIOA-GHVJWSGMSA-N
XLogP3.45
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135894110
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
N'-benzoyl-2-tert-butyl-1,3-dioxoisoindole-5-carbohydrazide
CID 2227718
2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
CID 2667331
2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
CID 135460199
3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide
CID 135555625
2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
CID 135588871
N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide
CID 135625196
2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
CID 135673915
N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135683020
N-[(2R)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135683021

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide (CID 135735427) is 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccc(OC)cc3)cc2c1O.
What is the InChIKey of 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is KBERZMONJGIIOA-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-3-10-24-20(27)16-9-4-13(11-17(16)21(24)28)19(26)23-22-18(25)12-30-15-7-5-14(29-2)6-8-15/h3-9,11,27-28H,1,10,12H2,2H3/b23-22+.
What are the key properties of 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide?
1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135735427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).