5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid

C21H19FN2O4 — CID 148505547

IUPAC5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid
SMILES[H]/N=C(\C(=O)c1ccccc1)C(Cc1ccc(F)cc1)C(=O)/C(=N/[H])C(C)C(=O)O
InChIInChI=1S/C21H19FN2O4/c1-12(21(27)28)17(23)20(26)16(11-13-7-9-15(22)10-8-13)18(24)19(25)14-5-3-2-4-6-14/h2-10,12,16,23-24H,11H2,1H3,(H,27,28)/b23-17+,24-18-
InChIKeyMLMRHEJYXSMJOV-QEYUTVSCSA-N
MW382.39 g/mol
LogP3.20
Rot. Bonds9

About 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid

5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid (PubChem CID 148505547) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid
PubChem CID148505547
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid
SMILES[H]/N=C(\C(=O)c1ccccc1)C(Cc1ccc(F)cc1)C(=O)/C(=N/[H])C(C)C(=O)O
InChIInChI=1S/C21H19FN2O4/c1-12(21(27)28)17(23)20(26)16(11-13-7-9-15(22)10-8-13)18(24)19(25)14-5-3-2-4-6-14/h2-10,12,16,23-24H,11H2,1H3,(H,27,28)/b23-17+,24-18-
InChIKeyMLMRHEJYXSMJOV-QEYUTVSCSA-N
XLogP3.20
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid (CID 148505547) is 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid is [H]/N=C(\C(=O)c1ccccc1)C(Cc1ccc(F)cc1)C(=O)/C(=N/[H])C(C)C(=O)O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid?
The InChIKey is MLMRHEJYXSMJOV-QEYUTVSCSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-12(21(27)28)17(23)20(26)16(11-13-7-9-15(22)10-8-13)18(24)19(25)14-5-3-2-4-6-14/h2-10,12,16,23-24H,11H2,1H3,(H,27,28)/b23-17+,24-18-.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid?
5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid has a molecular weight of 382.39 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3,6-diimino-2-methyl-4,7-dioxo-7-phenylheptanoic acid is sourced from PubChem (CID 148505547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).