(4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol

C27H22BrCl2NO3S — CID 159533466

IUPAC(4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol
SMILESCOc1ccc(CSc2cc(C(O)c3c(Cl)cc(Br)cc3Cl)ncc2OCc2ccccc2)cc1
InChIInChI=1S/C27H22BrCl2NO3S/c1-33-20-9-7-18(8-10-20)16-35-25-13-23(27(32)26-21(29)11-19(28)12-22(26)30)31-14-24(25)34-15-17-5-3-2-4-6-17/h2-14,27,32H,15-16H2,1H3
InChIKeyMALXXTSFIMGDCN-UHFFFAOYSA-N
MW591.35 g/mol
LogP8.11
Rot. Bonds9

About (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol

(4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol (PubChem CID 159533466) has the molecular formula C27H22BrCl2NO3S and a molecular weight of 591.35 g/mol. Its IUPAC name is (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol.

Molecular Properties

Compound Name(4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol
PubChem CID159533466
Molecular FormulaC27H22BrCl2NO3S
Molecular Weight591.35 g/mol
Exact Mass588.99
IUPAC Name(4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol
SMILESCOc1ccc(CSc2cc(C(O)c3c(Cl)cc(Br)cc3Cl)ncc2OCc2ccccc2)cc1
InChIInChI=1S/C27H22BrCl2NO3S/c1-33-20-9-7-18(8-10-20)16-35-25-13-23(27(32)26-21(29)11-19(28)12-22(26)30)31-14-24(25)34-15-17-5-3-2-4-6-17/h2-14,27,32H,15-16H2,1H3
InChIKeyMALXXTSFIMGDCN-UHFFFAOYSA-N
XLogP8.11
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.35
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol?
The IUPAC name of (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol (CID 159533466) is (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol.
What is the SMILES notation for (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol?
The canonical SMILES for (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol is COc1ccc(CSc2cc(C(O)c3c(Cl)cc(Br)cc3Cl)ncc2OCc2ccccc2)cc1.
What is the InChIKey of (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol?
The InChIKey is MALXXTSFIMGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2NO3S/c1-33-20-9-7-18(8-10-20)16-35-25-13-23(27(32)26-21(29)11-19(28)12-22(26)30)31-14-24(25)34-15-17-5-3-2-4-6-17/h2-14,27,32H,15-16H2,1H3.
What are the key properties of (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol?
(4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol has a molecular weight of 591.35 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dichlorophenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-5-phenylmethoxy-2-pyridinyl]methanol is sourced from PubChem (CID 159533466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).