2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete

C30H27Cl2N3O4 — CID 166114319

IUPAC2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete
SMILESC1=COC1.Cn1c(CN2CC=C(c3cccc(COc4ccc(Cl)cc4Cl)c3)C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H23Cl2N3O3.C3H4O/c1-31-24-12-19(27(33)34)5-7-23(24)30-26(31)15-32-10-9-20(14-32)18-4-2-3-17(11-18)16-35-25-8-6-21(28)13-22(25)29;1-2-4-3-1/h2-9,11-13H,10,14-16H2,1H3,(H,33,34);1-2H,3H2
InChIKeyGRHCABZSLSYSSJ-UHFFFAOYSA-N
MW564.47 g/mol
LogP6.59
Rot. Bonds7

About 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete

2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete (PubChem CID 166114319) has the molecular formula C30H27Cl2N3O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete.

Molecular Properties

Compound Name2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete
PubChem CID166114319
Molecular FormulaC30H27Cl2N3O4
Molecular Weight564.47 g/mol
Exact Mass563.14
IUPAC Name2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete
SMILESC1=COC1.Cn1c(CN2CC=C(c3cccc(COc4ccc(Cl)cc4Cl)c3)C2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H23Cl2N3O3.C3H4O/c1-31-24-12-19(27(33)34)5-7-23(24)30-26(31)15-32-10-9-20(14-32)18-4-2-3-17(11-18)16-35-25-8-6-21(28)13-22(25)29;1-2-4-3-1/h2-9,11-13H,10,14-16H2,1H3,(H,33,34);1-2H,3H2
InChIKeyGRHCABZSLSYSSJ-UHFFFAOYSA-N
XLogP6.59
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601743
2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane
CID 164601916
2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601518
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310358
2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid
CID 164601803
3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
CID 166113957
2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167547278
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221
2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167569453

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete?
The IUPAC name of 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete (CID 166114319) is 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete.
What is the SMILES notation for 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete?
The canonical SMILES for 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete is C1=COC1.Cn1c(CN2CC=C(c3cccc(COc4ccc(Cl)cc4Cl)c3)C2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete?
The InChIKey is GRHCABZSLSYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3.C3H4O/c1-31-24-12-19(27(33)34)5-7-23(24)30-26(31)15-32-10-9-20(14-32)18-4-2-3-17(11-18)16-35-25-8-6-21(28)13-22(25)29;1-2-4-3-1/h2-9,11-13H,10,14-16H2,1H3,(H,33,34);1-2H,3H2.
What are the key properties of 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete?
2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete has a molecular weight of 564.47 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete is sourced from PubChem (CID 166114319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).