2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide

C19H22FN3O3 — CID 89098401

IUPAC2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1=C(F)C=CCC1
InChIInChI=1S/C19H22FN3O3/c1-10(2)12-8-13(17(25)9-16(12)24)11(3)23(18(21)19(22)26)15-7-5-4-6-14(15)20/h4,6,8-10,21,24-25H,3,5,7H2,1-2H3,(H2,22,26)/b21-18+
InChIKeyLOBVFFSQAKQZKG-DYTRJAOYSA-N
MW359.40 g/mol
LogP3.49
Rot. Bonds4

About 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide

2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide (PubChem CID 89098401) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide.

Molecular Properties

Compound Name2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide
PubChem CID89098401
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1=C(F)C=CCC1
InChIInChI=1S/C19H22FN3O3/c1-10(2)12-8-13(17(25)9-16(12)24)11(3)23(18(21)19(22)26)15-7-5-4-6-14(15)20/h4,6,8-10,21,24-25H,3,5,7H2,1-2H3,(H2,22,26)/b21-18+
InChIKeyLOBVFFSQAKQZKG-DYTRJAOYSA-N
XLogP3.49
TPSA110.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide?
The IUPAC name of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide (CID 89098401) is 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide.
What is the SMILES notation for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide?
The canonical SMILES for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide is [H]/N=C(\C(N)=O)N(C(=C)c1cc(C(C)C)c(O)cc1O)C1=C(F)C=CCC1.
What is the InChIKey of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide?
The InChIKey is LOBVFFSQAKQZKG-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-10(2)12-8-13(17(25)9-16(12)24)11(3)23(18(21)19(22)26)15-7-5-4-6-14(15)20/h4,6,8-10,21,24-25H,3,5,7H2,1-2H3,(H2,22,26)/b21-18+.
What are the key properties of 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide?
2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide has a molecular weight of 359.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide is sourced from PubChem (CID 89098401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).