2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid

C29H34N4O2 — CID 123665718

IUPAC2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid
SMILESC=C(CCCC1(CCC)CCC(CC(=O)O)CC1)c1ccc(-c2nc3ccc(C#N)cc3[nH]2)cn1
InChIInChI=1S/C29H34N4O2/c1-3-12-29(14-10-21(11-15-29)17-27(34)35)13-4-5-20(2)24-9-7-23(19-31-24)28-32-25-8-6-22(18-30)16-26(25)33-28/h6-9,16,19,21H,2-5,10-15,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyVYWCMXABHSITIR-UHFFFAOYSA-N
MW470.62 g/mol
LogP7.13
Rot. Bonds10

About 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid

2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid (PubChem CID 123665718) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid
PubChem CID123665718
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid
SMILESC=C(CCCC1(CCC)CCC(CC(=O)O)CC1)c1ccc(-c2nc3ccc(C#N)cc3[nH]2)cn1
InChIInChI=1S/C29H34N4O2/c1-3-12-29(14-10-21(11-15-29)17-27(34)35)13-4-5-20(2)24-9-7-23(19-31-24)28-32-25-8-6-22(18-30)16-26(25)33-28/h6-9,16,19,21H,2-5,10-15,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyVYWCMXABHSITIR-UHFFFAOYSA-N
XLogP7.13
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid (CID 123665718) is 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid is C=C(CCCC1(CCC)CCC(CC(=O)O)CC1)c1ccc(-c2nc3ccc(C#N)cc3[nH]2)cn1.
What is the InChIKey of 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid?
The InChIKey is VYWCMXABHSITIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-3-12-29(14-10-21(11-15-29)17-27(34)35)13-4-5-20(2)24-9-7-23(19-31-24)28-32-25-8-6-22(18-30)16-26(25)33-28/h6-9,16,19,21H,2-5,10-15,17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid?
2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid has a molecular weight of 470.62 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]pent-4-enyl]-4-propylcyclohexyl]acetic acid is sourced from PubChem (CID 123665718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).