2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C27H35FN2O6 — CID 71198607

IUPAC2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCCCCOC(=O)c1nc(-c2ccc(F)cc2)n(CCC2CC(CC(=O)O)OC(C)(C)O2)c1C1CC1
InChIInChI=1S/C27H35FN2O6/c1-4-5-14-34-26(33)23-24(17-6-7-17)30(25(29-23)18-8-10-19(28)11-9-18)13-12-20-15-21(16-22(31)32)36-27(2,3)35-20/h8-11,17,20-21H,4-7,12-16H2,1-3H3,(H,31,32)
InChIKeyAUJQZUYXXFKICX-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.30
Rot. Bonds11

About 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 71198607) has the molecular formula C27H35FN2O6 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID71198607
Molecular FormulaC27H35FN2O6
Molecular Weight502.58 g/mol
Exact Mass502.25
IUPAC Name2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCCCCOC(=O)c1nc(-c2ccc(F)cc2)n(CCC2CC(CC(=O)O)OC(C)(C)O2)c1C1CC1
InChIInChI=1S/C27H35FN2O6/c1-4-5-14-34-26(33)23-24(17-6-7-17)30(25(29-23)18-8-10-19(28)11-9-18)13-12-20-15-21(16-22(31)32)36-27(2,3)35-20/h8-11,17,20-21H,4-7,12-16H2,1-3H3,(H,31,32)
InChIKeyAUJQZUYXXFKICX-UHFFFAOYSA-N
XLogP5.30
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 71198607) is 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CCCCOC(=O)c1nc(-c2ccc(F)cc2)n(CCC2CC(CC(=O)O)OC(C)(C)O2)c1C1CC1.
What is the InChIKey of 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is AUJQZUYXXFKICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O6/c1-4-5-14-34-26(33)23-24(17-6-7-17)30(25(29-23)18-8-10-19(28)11-9-18)13-12-20-15-21(16-22(31)32)36-27(2,3)35-20/h8-11,17,20-21H,4-7,12-16H2,1-3H3,(H,31,32).
What are the key properties of 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 502.58 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 71198607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).