methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate

C23H23BrClFN2O3 — CID 166087865

IUPACmethyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3cc(C)c(Br)cc3Cl)n([C@@H]3COCC3(C)C)c2c1
InChIInChI=1S/C23H23BrClFN2O3/c1-12-5-13(16(25)9-15(12)24)8-20-27-21-17(26)6-14(22(29)30-4)7-18(21)28(20)19-10-31-11-23(19,2)3/h5-7,9,19H,8,10-11H2,1-4H3/t19-/m1/s1
InChIKeyMPJYREJQUAPOKH-LJQANCHMSA-N
MW509.80 g/mol
LogP5.87
Rot. Bonds4

About methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate

methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate (PubChem CID 166087865) has the molecular formula C23H23BrClFN2O3 and a molecular weight of 509.80 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate
PubChem CID166087865
Molecular FormulaC23H23BrClFN2O3
Molecular Weight509.80 g/mol
Exact Mass508.06
IUPAC Namemethyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3cc(C)c(Br)cc3Cl)n([C@@H]3COCC3(C)C)c2c1
InChIInChI=1S/C23H23BrClFN2O3/c1-12-5-13(16(25)9-15(12)24)8-20-27-21-17(26)6-14(22(29)30-4)7-18(21)28(20)19-10-31-11-23(19,2)3/h5-7,9,19H,8,10-11H2,1-4H3/t19-/m1/s1
InChIKeyMPJYREJQUAPOKH-LJQANCHMSA-N
XLogP5.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate (CID 166087865) is methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(Cc3cc(C)c(Br)cc3Cl)n([C@@H]3COCC3(C)C)c2c1.
What is the InChIKey of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is MPJYREJQUAPOKH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23BrClFN2O3/c1-12-5-13(16(25)9-15(12)24)8-20-27-21-17(26)6-14(22(29)30-4)7-18(21)28(20)19-10-31-11-23(19,2)3/h5-7,9,19H,8,10-11H2,1-4H3/t19-/m1/s1.
What are the key properties of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate?
methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 509.80 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 166087865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).