methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate

C29H27ClN2O4 — CID 172633176

IUPACmethyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
SMILESCOC(=O)c1cccc(C2(n3c(=O)n(-c4ccc(C5CCOCC5)cc4)c4cc(Cl)ccc43)CC2)c1
InChIInChI=1S/C29H27ClN2O4/c1-35-27(33)21-3-2-4-22(17-21)29(13-14-29)32-25-10-7-23(30)18-26(25)31(28(32)34)24-8-5-19(6-9-24)20-11-15-36-16-12-20/h2-10,17-18,20H,11-16H2,1H3
InChIKeyMYAVMFIQGGECCJ-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.66
Rot. Bonds5

About methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate

methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate (PubChem CID 172633176) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
PubChem CID172633176
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC Namemethyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
SMILESCOC(=O)c1cccc(C2(n3c(=O)n(-c4ccc(C5CCOCC5)cc4)c4cc(Cl)ccc43)CC2)c1
InChIInChI=1S/C29H27ClN2O4/c1-35-27(33)21-3-2-4-22(17-21)29(13-14-29)32-25-10-7-23(30)18-26(25)31(28(32)34)24-8-5-19(6-9-24)20-11-15-36-16-12-20/h2-10,17-18,20H,11-16H2,1H3
InChIKeyMYAVMFIQGGECCJ-UHFFFAOYSA-N
XLogP5.66
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate?
The IUPAC name of methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate (CID 172633176) is methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate.
What is the SMILES notation for methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate?
The canonical SMILES for methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate is COC(=O)c1cccc(C2(n3c(=O)n(-c4ccc(C5CCOCC5)cc4)c4cc(Cl)ccc43)CC2)c1.
What is the InChIKey of methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate?
The InChIKey is MYAVMFIQGGECCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-35-27(33)21-3-2-4-22(17-21)29(13-14-29)32-25-10-7-23(30)18-26(25)31(28(32)34)24-8-5-19(6-9-24)20-11-15-36-16-12-20/h2-10,17-18,20H,11-16H2,1H3.
What are the key properties of methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate?
methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate has a molecular weight of 503.00 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate is sourced from PubChem (CID 172633176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).