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

C27H26ClN3O4 — CID 172632942

IUPACmethyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C)(C)n2c(=O)n(-c3ccc(N4CC(O)C4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C27H26ClN3O4/c1-27(2,18-6-4-5-17(13-18)25(33)35-3)31-23-12-7-19(28)14-24(23)30(26(31)34)21-10-8-20(9-11-21)29-15-22(32)16-29/h4-14,22,32H,15-16H2,1-3H3
InChIKeyRQYZBDFGVKFKSN-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.20
Rot. Bonds5

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

methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate (PubChem CID 172632942) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate
PubChem CID172632942
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Namemethyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C)(C)n2c(=O)n(-c3ccc(N4CC(O)C4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C27H26ClN3O4/c1-27(2,18-6-4-5-17(13-18)25(33)35-3)31-23-12-7-19(28)14-24(23)30(26(31)34)21-10-8-20(9-11-21)29-15-22(32)16-29/h4-14,22,32H,15-16H2,1-3H3
InChIKeyRQYZBDFGVKFKSN-UHFFFAOYSA-N
XLogP4.20
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
CID 172633176
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 172632978
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946
methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
CID 172632998
CID 70265363
CID 70265363
methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate
CID 172633180
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
5-chloro-1,3-diphenylbenzimidazol-2-one
CID 3061785

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate?
The IUPAC name of methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate (CID 172632942) is methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate?
The canonical SMILES for methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate is COC(=O)c1cccc(C(C)(C)n2c(=O)n(-c3ccc(N4CC(O)C4)cc3)c3cc(Cl)ccc32)c1.
What is the InChIKey of methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate?
The InChIKey is RQYZBDFGVKFKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-27(2,18-6-4-5-17(13-18)25(33)35-3)31-23-12-7-19(28)14-24(23)30(26(31)34)21-10-8-20(9-11-21)29-15-22(32)16-29/h4-14,22,32H,15-16H2,1-3H3.
What are the key properties of methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate?
methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate has a molecular weight of 491.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate is sourced from PubChem (CID 172632942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).