(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol

C47H41ClN2O6 — CID 118711476

IUPAC(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
SMILESCOc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C47H41ClN2O6/c1-52-39-22-26-41(27-23-39)55-44(34-30-49-46(50-31-34)33-18-20-38(48)21-19-33)45(56-42-28-24-40(53-2)25-29-42)43(51)32-54-47(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-31,43-45,51H,32H2,1-2H3/t43-,44-,45+/m1/s1
InChIKeyWEUZSMDYXSDJET-AAHUMKMASA-N
MW765.31 g/mol
LogP9.75
Rot. Bonds16

About (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol

(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol (PubChem CID 118711476) has the molecular formula C47H41ClN2O6 and a molecular weight of 765.31 g/mol. Its IUPAC name is (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
PubChem CID118711476
Molecular FormulaC47H41ClN2O6
Molecular Weight765.31 g/mol
Exact Mass764.27
IUPAC Name(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
SMILESCOc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C47H41ClN2O6/c1-52-39-22-26-41(27-23-39)55-44(34-30-49-46(50-31-34)33-18-20-38(48)21-19-33)45(56-42-28-24-40(53-2)25-29-42)43(51)32-54-47(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-31,43-45,51H,32H2,1-2H3/t43-,44-,45+/m1/s1
InChIKeyWEUZSMDYXSDJET-AAHUMKMASA-N
XLogP9.75
TPSA92.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
The IUPAC name of (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol (CID 118711476) is (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol.
What is the SMILES notation for (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
The canonical SMILES for (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol is COc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)cc1.
What is the InChIKey of (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
The InChIKey is WEUZSMDYXSDJET-AAHUMKMASA-N. The full InChI is InChI=1S/C47H41ClN2O6/c1-52-39-22-26-41(27-23-39)55-44(34-30-49-46(50-31-34)33-18-20-38(48)21-19-33)45(56-42-28-24-40(53-2)25-29-42)43(51)32-54-47(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-31,43-45,51H,32H2,1-2H3/t43-,44-,45+/m1/s1.
What are the key properties of (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol has a molecular weight of 765.31 g/mol, XLogP of 9.75, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol is sourced from PubChem (CID 118711476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).