2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

C27H23F2N5O5 — CID 18537875

IUPAC2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
SMILESCC(c1nc2c(F)c(F)cc(O)c2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C
InChIInChI=1S/C27H23F2N5O5/c1-13(24-32-22-19(35)12-16(28)21(29)23(22)33-24)25-31-17-8-7-14(11-18(17)34(25)2)26(36)30-9-10-39-20-6-4-3-5-15(20)27(37)38/h3-8,11-13,35H,9-10H2,1-2H3,(H,30,36)(H,32,33)(H,37,38)
InChIKeyHZESZROQZGGBQS-UHFFFAOYSA-N
MW535.51 g/mol
LogP4.09
Rot. Bonds8

About 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537875) has the molecular formula C27H23F2N5O5 and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
PubChem CID18537875
Molecular FormulaC27H23F2N5O5
Molecular Weight535.51 g/mol
Exact Mass535.17
IUPAC Name2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
SMILESCC(c1nc2c(F)c(F)cc(O)c2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C
InChIInChI=1S/C27H23F2N5O5/c1-13(24-32-22-19(35)12-16(28)21(29)23(22)33-24)25-31-17-8-7-14(11-18(17)34(25)2)26(36)30-9-10-39-20-6-4-3-5-15(20)27(37)38/h3-8,11-13,35H,9-10H2,1-2H3,(H,30,36)(H,32,33)(H,37,38)
InChIKeyHZESZROQZGGBQS-UHFFFAOYSA-N
XLogP4.09
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 54.09
H-Bond Donors ≤ 54
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-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537875) is 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2c(F)c(F)cc(O)c2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.
What is the InChIKey of 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The InChIKey is HZESZROQZGGBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5/c1-13(24-32-22-19(35)12-16(28)21(29)23(22)33-24)25-31-17-8-7-14(11-18(17)34(25)2)26(36)30-9-10-39-20-6-4-3-5-15(20)27(37)38/h3-8,11-13,35H,9-10H2,1-2H3,(H,30,36)(H,32,33)(H,37,38).
What are the key properties of 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 535.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[1-(4,5-difluoro-7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).