2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete

C30H31Cl2N3O4 — CID 166114084

IUPAC2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
SMILESC1=COC1.Clc1ccc(OCc2ccccc2)c(Cl)c1.Cn1c(CN2CCCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H17N3O2.C13H10Cl2O.C3H4O/c1-16-12-8-10(14(18)19)4-5-11(12)15-13(16)9-17-6-2-3-7-17;14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10;1-2-4-3-1/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19);1-8H,9H2;1-2H,3H2
InChIKeyRZTXFSVJNFAIJI-UHFFFAOYSA-N
MW568.50 g/mol
LogP6.97
Rot. Bonds6

About 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete

2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete (PubChem CID 166114084) has the molecular formula C30H31Cl2N3O4 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete.

Molecular Properties

Compound Name2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
PubChem CID166114084
Molecular FormulaC30H31Cl2N3O4
Molecular Weight568.50 g/mol
Exact Mass567.17
IUPAC Name2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
SMILESC1=COC1.Clc1ccc(OCc2ccccc2)c(Cl)c1.Cn1c(CN2CCCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H17N3O2.C13H10Cl2O.C3H4O/c1-16-12-8-10(14(18)19)4-5-11(12)15-13(16)9-17-6-2-3-7-17;14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10;1-2-4-3-1/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19);1-8H,9H2;1-2H,3H2
InChIKeyRZTXFSVJNFAIJI-UHFFFAOYSA-N
XLogP6.97
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601743
3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
CID 166113957
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
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310358
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221
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-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
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 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete?
The IUPAC name of 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete (CID 166114084) is 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete.
What is the SMILES notation for 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete?
The canonical SMILES for 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete is C1=COC1.Clc1ccc(OCc2ccccc2)c(Cl)c1.Cn1c(CN2CCCC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete?
The InChIKey is RZTXFSVJNFAIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C13H10Cl2O.C3H4O/c1-16-12-8-10(14(18)19)4-5-11(12)15-13(16)9-17-6-2-3-7-17;14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10;1-2-4-3-1/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19);1-8H,9H2;1-2H,3H2.
What are the key properties of 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete?
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete has a molecular weight of 568.50 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete is sourced from PubChem (CID 166114084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).