3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid

C28H30F2N3O8+ — CID 130394691

IUPAC3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid
SMILESC=C(Oc1ccc2c(c1)n(CC)c(CN1C(=O)c3ccccc3C1=O)[n+]2CCOCCOCCO)C(F)(F)C(=O)O
InChIInChI=1S/C28H29F2N3O8/c1-3-31-23-16-19(41-18(2)28(29,30)27(37)38)8-9-22(23)32(10-12-39-14-15-40-13-11-34)24(31)17-33-25(35)20-6-4-5-7-21(20)26(33)36/h4-9,16,34H,2-3,10-15,17H2,1H3/p+1
InChIKeySIKSNKVVDYWZLS-UHFFFAOYSA-O
MW574.56 g/mol
LogP2.38
Rot. Bonds15

About 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid

3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid (PubChem CID 130394691) has the molecular formula C28H30F2N3O8+ and a molecular weight of 574.56 g/mol. Its IUPAC name is 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid.

Molecular Properties

Compound Name3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid
PubChem CID130394691
Molecular FormulaC28H30F2N3O8+
Molecular Weight574.56 g/mol
Exact Mass574.20
IUPAC Name3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid
SMILESC=C(Oc1ccc2c(c1)n(CC)c(CN1C(=O)c3ccccc3C1=O)[n+]2CCOCCOCCO)C(F)(F)C(=O)O
InChIInChI=1S/C28H29F2N3O8/c1-3-31-23-16-19(41-18(2)28(29,30)27(37)38)8-9-22(23)32(10-12-39-14-15-40-13-11-34)24(31)17-33-25(35)20-6-4-5-7-21(20)26(33)36/h4-9,16,34H,2-3,10-15,17H2,1H3/p+1
InChIKeySIKSNKVVDYWZLS-UHFFFAOYSA-O
XLogP2.38
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid?
The IUPAC name of 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid (CID 130394691) is 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid.
What is the SMILES notation for 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid?
The canonical SMILES for 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid is C=C(Oc1ccc2c(c1)n(CC)c(CN1C(=O)c3ccccc3C1=O)[n+]2CCOCCOCCO)C(F)(F)C(=O)O.
What is the InChIKey of 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid?
The InChIKey is SIKSNKVVDYWZLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29F2N3O8/c1-3-31-23-16-19(41-18(2)28(29,30)27(37)38)8-9-22(23)32(10-12-39-14-15-40-13-11-34)24(31)17-33-25(35)20-6-4-5-7-21(20)26(33)36/h4-9,16,34H,2-3,10-15,17H2,1H3/p+1.
What are the key properties of 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid?
3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid has a molecular weight of 574.56 g/mol, XLogP of 2.38, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid is sourced from PubChem (CID 130394691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).