2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid

C27H25BrN2O5 — CID 19026323

IUPAC2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
SMILESCCOC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Br)c2c1
InChIInChI=1S/C27H25BrN2O5/c1-3-21-29-23(16-10-11-16)24(27(33)34-4-2)30(21)14-15-9-12-20-19(13-15)22(28)25(35-20)17-7-5-6-8-18(17)26(31)32/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,31,32)
InChIKeyDVHTYXOIVISCDV-UHFFFAOYSA-N
MW537.41 g/mol
LogP6.42
Rot. Bonds8

About 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid

2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid (PubChem CID 19026323) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
PubChem CID19026323
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC Name2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
SMILESCCOC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Br)c2c1
InChIInChI=1S/C27H25BrN2O5/c1-3-21-29-23(16-10-11-16)24(27(33)34-4-2)30(21)14-15-9-12-20-19(13-15)22(28)25(35-20)17-7-5-6-8-18(17)26(31)32/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,31,32)
InChIKeyDVHTYXOIVISCDV-UHFFFAOYSA-N
XLogP6.42
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022800
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619
3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile
CID 10766509
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320
N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10651119
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 11758279
2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19022750
methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate
CID 19022756
3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
CID 70985233
2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
CID 67824757

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
The IUPAC name of 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid (CID 19026323) is 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
The canonical SMILES for 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid is CCOC(=O)c1c(C2CC2)nc(CC)n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Br)c2c1.
What is the InChIKey of 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
The InChIKey is DVHTYXOIVISCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-3-21-29-23(16-10-11-16)24(27(33)34-4-2)30(21)14-15-9-12-20-19(13-15)22(28)25(35-20)17-7-5-6-8-18(17)26(31)32/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid has a molecular weight of 537.41 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid is sourced from PubChem (CID 19026323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).