2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid

C31H31FN2O2 — CID 123585785

IUPAC2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid
SMILESCC=Cc1cc2nc(-c3ccc(-c4ccc(C5CCCC(CC(=O)O)CC5)cc4)cc3)[nH]c2cc1F
InChIInChI=1S/C31H31FN2O2/c1-2-4-26-18-28-29(19-27(26)32)34-31(33-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)21-6-3-5-20(7-8-21)17-30(35)36/h2,4,9-16,18-21H,3,5-8,17H2,1H3,(H,33,34)(H,35,36)
InChIKeyDUBDAMOJOWXELL-UHFFFAOYSA-N
MW482.60 g/mol
LogP8.21
Rot. Bonds6

About 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid

2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid (PubChem CID 123585785) has the molecular formula C31H31FN2O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid
PubChem CID123585785
Molecular FormulaC31H31FN2O2
Molecular Weight482.60 g/mol
Exact Mass482.24
IUPAC Name2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid
SMILESCC=Cc1cc2nc(-c3ccc(-c4ccc(C5CCCC(CC(=O)O)CC5)cc4)cc3)[nH]c2cc1F
InChIInChI=1S/C31H31FN2O2/c1-2-4-26-18-28-29(19-27(26)32)34-31(33-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)21-6-3-5-20(7-8-21)17-30(35)36/h2,4,9-16,18-21H,3,5-8,17H2,1H3,(H,33,34)(H,35,36)
InChIKeyDUBDAMOJOWXELL-UHFFFAOYSA-N
XLogP8.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid (CID 123585785) is 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid is CC=Cc1cc2nc(-c3ccc(-c4ccc(C5CCCC(CC(=O)O)CC5)cc4)cc3)[nH]c2cc1F.
What is the InChIKey of 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid?
The InChIKey is DUBDAMOJOWXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O2/c1-2-4-26-18-28-29(19-27(26)32)34-31(33-28)25-15-13-24(14-16-25)23-11-9-22(10-12-23)21-6-3-5-20(7-8-21)17-30(35)36/h2,4,9-16,18-21H,3,5-8,17H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid?
2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid has a molecular weight of 482.60 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid is sourced from PubChem (CID 123585785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).