2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid

C20H18N2O3 — CID 170038717

IUPAC2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid
SMILESC=CCCC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H18N2O3/c1-2-3-4-19(23)15-7-10-18-17(12-15)21-13-22(18)16-8-5-14(6-9-16)11-20(24)25/h2,5-10,12-13H,1,3-4,11H2,(H,24,25)
InChIKeyMKCMPWUCSUPPIH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid

2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid (PubChem CID 170038717) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid
PubChem CID170038717
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid
SMILESC=CCCC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H18N2O3/c1-2-3-4-19(23)15-7-10-18-17(12-15)21-13-22(18)16-8-5-14(6-9-16)11-20(24)25/h2,5-10,12-13H,1,3-4,11H2,(H,24,25)
InChIKeyMKCMPWUCSUPPIH-UHFFFAOYSA-N
XLogP3.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559156
2-[4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559083
2-[4-[5-(2,4-dimethoxyphenyl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559103
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055
1-(4-bromophenyl)benzimidazole-5-carboxylate
CID 4525786
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
CID 67021635
2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid
CID 16641562
1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate
CID 4525946
3-(2-methoxyphenyl)-1-[1-(3-methylphenyl)benzimidazol-5-yl]propan-1-one
CID 158587879

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid (CID 170038717) is 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid is C=CCCC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid?
The InChIKey is MKCMPWUCSUPPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-3-4-19(23)15-7-10-18-17(12-15)21-13-22(18)16-8-5-14(6-9-16)11-20(24)25/h2,5-10,12-13H,1,3-4,11H2,(H,24,25).
What are the key properties of 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid?
2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-pent-4-enoylbenzimidazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 170038717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).