2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

C28H27Cl2N3O4 — CID 164601743

IUPAC2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCC(Oc3ccccc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C28H27Cl2N3O4/c1-32-24-14-18(28(34)35)6-8-23(24)31-27(32)16-33-12-10-21(11-13-33)37-25-5-3-2-4-19(25)17-36-26-9-7-20(29)15-22(26)30/h2-9,14-15,21H,10-13,16-17H2,1H3,(H,34,35)
InChIKeyZIWZQTLJYLEDBC-UHFFFAOYSA-N
MW540.45 g/mol
LogP6.20
Rot. Bonds8

About 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 164601743) has the molecular formula C28H27Cl2N3O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID164601743
Molecular FormulaC28H27Cl2N3O4
Molecular Weight540.45 g/mol
Exact Mass539.14
IUPAC Name2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCC(Oc3ccccc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C28H27Cl2N3O4/c1-32-24-14-18(28(34)35)6-8-23(24)31-27(32)16-33-12-10-21(11-13-33)37-25-5-3-2-4-19(25)17-36-26-9-7-20(29)15-22(26)30/h2-9,14-15,21H,10-13,16-17H2,1H3,(H,34,35)
InChIKeyZIWZQTLJYLEDBC-UHFFFAOYSA-N
XLogP6.20
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601518
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164602037
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221
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]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601669
2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane
CID 164601435
3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 139208540
2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;2H-oxete
CID 166114319
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
2-[[4-[[3-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 170938265
CID 164602026
CID 164602026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 164601743) is 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cn1c(CN2CCC(Oc3ccccc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is ZIWZQTLJYLEDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O4/c1-32-24-14-18(28(34)35)6-8-23(24)31-27(32)16-33-12-10-21(11-13-33)37-25-5-3-2-4-19(25)17-36-26-9-7-20(29)15-22(26)30/h2-9,14-15,21H,10-13,16-17H2,1H3,(H,34,35).
What are the key properties of 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 540.45 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).