[5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid

C25H27BrClN2O5P — CID 22459902

IUPAC[5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid
SMILESCOc1ccc(CCCc2cc(P(=O)(O)O)c(-c3nc4ccc(Cl)cc4n3CC(C)C)o2)cc1Br
InChIInChI=1S/C25H27BrClN2O5P/c1-15(2)14-29-21-12-17(27)8-9-20(21)28-25(29)24-23(35(30,31)32)13-18(34-24)6-4-5-16-7-10-22(33-3)19(26)11-16/h7-13,15H,4-6,14H2,1-3H3,(H2,30,31,32)
InChIKeyYNNSRXYDTMVYTJ-UHFFFAOYSA-N
MW581.83 g/mol
LogP6.36
Rot. Bonds9

About [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid

[5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid (PubChem CID 22459902) has the molecular formula C25H27BrClN2O5P and a molecular weight of 581.83 g/mol. Its IUPAC name is [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid
PubChem CID22459902
Molecular FormulaC25H27BrClN2O5P
Molecular Weight581.83 g/mol
Exact Mass580.05
IUPAC Name[5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid
SMILESCOc1ccc(CCCc2cc(P(=O)(O)O)c(-c3nc4ccc(Cl)cc4n3CC(C)C)o2)cc1Br
InChIInChI=1S/C25H27BrClN2O5P/c1-15(2)14-29-21-12-17(27)8-9-20(21)28-25(29)24-23(35(30,31)32)13-18(34-24)6-4-5-16-7-10-22(33-3)19(26)11-16/h7-13,15H,4-6,14H2,1-3H3,(H2,30,31,32)
InChIKeyYNNSRXYDTMVYTJ-UHFFFAOYSA-N
XLogP6.36
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.83
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(2-methylpropyl)-2-phenylbenzimidazole
CID 46310887
[5-[5,6-dichloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
CID 22459930
[5-[1-(4-aminobutyl)-6-chlorobenzimidazol-2-yl]furan-2-yl]phosphonic acid
CID 22459906
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]ethanamine
CID 46310938
5-chloro-2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310881
1-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]-N-methylmethanamine
CID 46309861
3-(3-bromo-4-methoxyphenyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylpropanamide
CID 135993529
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
2-bromo-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-5-methoxy-N-(3-methylbutyl)benzamide
CID 18732623
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3669367
2-bromo-4-chloro-1-methoxybenzene
CID 140982994

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid?
The IUPAC name of [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid (CID 22459902) is [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid.
What is the SMILES notation for [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid?
The canonical SMILES for [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid is COc1ccc(CCCc2cc(P(=O)(O)O)c(-c3nc4ccc(Cl)cc4n3CC(C)C)o2)cc1Br.
What is the InChIKey of [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid?
The InChIKey is YNNSRXYDTMVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN2O5P/c1-15(2)14-29-21-12-17(27)8-9-20(21)28-25(29)24-23(35(30,31)32)13-18(34-24)6-4-5-16-7-10-22(33-3)19(26)11-16/h7-13,15H,4-6,14H2,1-3H3,(H2,30,31,32).
What are the key properties of [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid?
[5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid has a molecular weight of 581.83 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3-bromo-4-methoxyphenyl)propyl]-2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-3-yl]phosphonic acid is sourced from PubChem (CID 22459902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).