6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid

C25H17BrN2O5 — CID 10577476

IUPAC6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid
SMILESCn1c(COc2cccc(-c3cc(=O)c4cc(Br)cc(C(=O)O)c4o3)c2)nc2ccccc21
InChIInChI=1S/C25H17BrN2O5/c1-28-20-8-3-2-7-19(20)27-23(28)13-32-16-6-4-5-14(9-16)22-12-21(29)17-10-15(26)11-18(25(30)31)24(17)33-22/h2-12H,13H2,1H3,(H,30,31)
InChIKeySDVHCZWEIFMGPB-UHFFFAOYSA-N
MW505.32 g/mol
LogP5.39
Rot. Bonds5

About 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid

6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid (PubChem CID 10577476) has the molecular formula C25H17BrN2O5 and a molecular weight of 505.32 g/mol. Its IUPAC name is 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid
PubChem CID10577476
Molecular FormulaC25H17BrN2O5
Molecular Weight505.32 g/mol
Exact Mass504.03
IUPAC Name6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid
SMILESCn1c(COc2cccc(-c3cc(=O)c4cc(Br)cc(C(=O)O)c4o3)c2)nc2ccccc21
InChIInChI=1S/C25H17BrN2O5/c1-28-20-8-3-2-7-19(20)27-23(28)13-32-16-6-4-5-14(9-16)22-12-21(29)17-10-15(26)11-18(25(30)31)24(17)33-22/h2-12H,13H2,1H3,(H,30,31)
InChIKeySDVHCZWEIFMGPB-UHFFFAOYSA-N
XLogP5.39
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-4-oxo-2-(3-(quinazolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10839186
2-[(1-Methylbenzimidazol-2-yl)methoxy]benzoic acid
CID 673262
2-{[6-(4-Amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid dihydrochloride
CID 68662593
4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid
CID 25213966
5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid
CID 25213965
6-Bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one
CID 171348176
2-{1-[2-(4-bromophenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(4-fluorophenyl)vinyl 4-fluorobenzoate
CID 5761490
2-[[6-(4-Amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662594
2-Ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209514
4-[[1-[(4-Bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
CID 142209521
4-[[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
CID 142209531
4-[[1-[(2,6-Difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
CID 142209534

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid?
The IUPAC name of 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid (CID 10577476) is 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid?
The canonical SMILES for 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid is Cn1c(COc2cccc(-c3cc(=O)c4cc(Br)cc(C(=O)O)c4o3)c2)nc2ccccc21.
What is the InChIKey of 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid?
The InChIKey is SDVHCZWEIFMGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O5/c1-28-20-8-3-2-7-19(20)27-23(28)13-32-16-6-4-5-14(9-16)22-12-21(29)17-10-15(26)11-18(25(30)31)24(17)33-22/h2-12H,13H2,1H3,(H,30,31).
What are the key properties of 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid?
6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid has a molecular weight of 505.32 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-4-oxochromene-8-carboxylic acid is sourced from PubChem (CID 10577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).