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

C20H16FN3O5 — CID 135894110

IUPACN-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccccc3F)cc2c1O
InChIInChI=1S/C20H16FN3O5/c1-2-9-24-19(27)13-8-7-12(10-14(13)20(24)28)18(26)23-22-17(25)11-29-16-6-4-3-5-15(16)21/h2-8,10,27-28H,1,9,11H2/b23-22+
InChIKeyIFTODFJVZVWTSU-GHVJWSGMSA-N
MW397.36 g/mol
LogP3.58
Rot. Bonds6

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

N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135894110) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135894110
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC NameN-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccccc3F)cc2c1O
InChIInChI=1S/C20H16FN3O5/c1-2-9-24-19(27)13-8-7-12(10-14(13)20(24)28)18(26)23-22-17(25)11-29-16-6-4-3-5-15(16)21/h2-8,10,27-28H,1,9,11H2/b23-22+
InChIKeyIFTODFJVZVWTSU-GHVJWSGMSA-N
XLogP3.58
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135894110) is N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccccc3F)cc2c1O.
What is the InChIKey of N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is IFTODFJVZVWTSU-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-2-9-24-19(27)13-8-7-12(10-14(13)20(24)28)18(26)23-22-17(25)11-29-16-6-4-3-5-15(16)21/h2-8,10,27-28H,1,9,11H2/b23-22+.
What are the key properties of N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135894110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).