2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C31H25ClFN3O4 — CID 156813693

IUPAC2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc4c3OC(c3ccc(Cl)cn3)C4)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H25ClFN3O4/c1-39-12-11-36-27-14-21(31(37)38)7-9-25(27)35-29(36)16-19-6-5-18(13-24(19)33)23-4-2-3-20-15-28(40-30(20)23)26-10-8-22(32)17-34-26/h2-10,13-14,17,28H,11-12,15-16H2,1H3,(H,37,38)
InChIKeyJZMXSLLBHFIDHB-UHFFFAOYSA-N
MW558.01 g/mol
LogP6.50
Rot. Bonds8

About 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156813693) has the molecular formula C31H25ClFN3O4 and a molecular weight of 558.01 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID156813693
Molecular FormulaC31H25ClFN3O4
Molecular Weight558.01 g/mol
Exact Mass557.15
IUPAC Name2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc4c3OC(c3ccc(Cl)cn3)C4)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H25ClFN3O4/c1-39-12-11-36-27-14-21(31(37)38)7-9-25(27)35-29(36)16-19-6-5-18(13-24(19)33)23-4-2-3-20-15-28(40-30(20)23)26-10-8-22(32)17-34-26/h2-10,13-14,17,28H,11-12,15-16H2,1H3,(H,37,38)
InChIKeyJZMXSLLBHFIDHB-UHFFFAOYSA-N
XLogP6.50
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156813693) is 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccc(-c3cccc4c3OC(c3ccc(Cl)cn3)C4)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is JZMXSLLBHFIDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN3O4/c1-39-12-11-36-27-14-21(31(37)38)7-9-25(27)35-29(36)16-19-6-5-18(13-24(19)33)23-4-2-3-20-15-28(40-30(20)23)26-10-8-22(32)17-34-26/h2-10,13-14,17,28H,11-12,15-16H2,1H3,(H,37,38).
What are the key properties of 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 558.01 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-7-yl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156813693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).