1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one

C27H22BrN3O3 — CID 156507533

IUPAC1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C27H22BrN3O3/c1-30-24-16-21(28)12-13-22(24)31(27(30)32)23-14-15-25(33-17-19-8-4-2-5-9-19)29-26(23)34-18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3
InChIKeyDFKWGHKQFSKDDL-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.64
Rot. Bonds7

About 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one

1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one (PubChem CID 156507533) has the molecular formula C27H22BrN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one
PubChem CID156507533
Molecular FormulaC27H22BrN3O3
Molecular Weight516.40 g/mol
Exact Mass515.08
IUPAC Name1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C27H22BrN3O3/c1-30-24-16-21(28)12-13-22(24)31(27(30)32)23-14-15-25(33-17-19-8-4-2-5-9-19)29-26(23)34-18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3
InChIKeyDFKWGHKQFSKDDL-UHFFFAOYSA-N
XLogP5.64
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one (CID 156507533) is 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one is Cn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one?
The InChIKey is DFKWGHKQFSKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O3/c1-30-24-16-21(28)12-13-22(24)31(27(30)32)23-14-15-25(33-17-19-8-4-2-5-9-19)29-26(23)34-18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3.
What are the key properties of 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one?
1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one has a molecular weight of 516.40 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-3-methylbenzimidazol-2-one is sourced from PubChem (CID 156507533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).