methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate

C29H27ClF2N2O3 — CID 67049948

IUPACmethyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C29H27ClF2N2O3/c1-36-28(35)12-18-6-8-19(9-7-18)16-34-26-15-24(32)23(31)14-25(26)33-29(34)22-11-10-21(30)13-27(22)37-17-20-4-2-3-5-20/h6-11,13-15,20H,2-5,12,16-17H2,1H3
InChIKeyFXNNWQDNMOSYPQ-UHFFFAOYSA-N
MW525.00 g/mol
LogP6.97
Rot. Bonds8

About methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate

methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate (PubChem CID 67049948) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate
PubChem CID67049948
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Namemethyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C29H27ClF2N2O3/c1-36-28(35)12-18-6-8-19(9-7-18)16-34-26-15-24(32)23(31)14-25(26)33-29(34)22-11-10-21(30)13-27(22)37-17-20-4-2-3-5-20/h6-11,13-15,20H,2-5,12,16-17H2,1H3
InChIKeyFXNNWQDNMOSYPQ-UHFFFAOYSA-N
XLogP6.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate (CID 67049948) is methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate?
The InChIKey is FXNNWQDNMOSYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-36-28(35)12-18-6-8-19(9-7-18)16-34-26-15-24(32)23(31)14-25(26)33-29(34)22-11-10-21(30)13-27(22)37-17-20-4-2-3-5-20/h6-11,13-15,20H,2-5,12,16-17H2,1H3.
What are the key properties of methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate?
methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate has a molecular weight of 525.00 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 67049948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).