(4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol

C46H36Cl4O6 — CID 139146160

IUPAC(4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol
SMILESCOc1ccc2c(c1O)OC(c1ccc(Cl)cc1)=C[C@@]2(C)c1ccc(Cl)cc1.COc1ccc2c(c1O)OC(c1ccc(Cl)cc1)=C[C@]2(C)c1ccc(Cl)cc1
InChIInChI=1S/2C23H18Cl2O3/c2*1-23(15-5-9-17(25)10-6-15)13-20(14-3-7-16(24)8-4-14)28-22-18(23)11-12-19(27-2)21(22)26/h2*3-13,26H,1-2H3/t2*23-/m10/s1
InChIKeyYHSMZKPCZMLKQJ-MLIKNUSNSA-N
MW826.60 g/mol
LogP12.89
Rot. Bonds6

About (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol

(4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol (PubChem CID 139146160) has the molecular formula C46H36Cl4O6 and a molecular weight of 826.60 g/mol. Its IUPAC name is (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol.

Molecular Properties

Compound Name(4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol
PubChem CID139146160
Molecular FormulaC46H36Cl4O6
Molecular Weight826.60 g/mol
Exact Mass824.13
IUPAC Name(4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol
SMILESCOc1ccc2c(c1O)OC(c1ccc(Cl)cc1)=C[C@@]2(C)c1ccc(Cl)cc1.COc1ccc2c(c1O)OC(c1ccc(Cl)cc1)=C[C@]2(C)c1ccc(Cl)cc1
InChIInChI=1S/2C23H18Cl2O3/c2*1-23(15-5-9-17(25)10-6-15)13-20(14-3-7-16(24)8-4-14)28-22-18(23)11-12-19(27-2)21(22)26/h2*3-13,26H,1-2H3/t2*23-/m10/s1
InChIKeyYHSMZKPCZMLKQJ-MLIKNUSNSA-N
XLogP12.89
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.60
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol?
The IUPAC name of (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol (CID 139146160) is (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol.
What is the SMILES notation for (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol?
The canonical SMILES for (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol is COc1ccc2c(c1O)OC(c1ccc(Cl)cc1)=C[C@@]2(C)c1ccc(Cl)cc1.COc1ccc2c(c1O)OC(c1ccc(Cl)cc1)=C[C@]2(C)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol?
The InChIKey is YHSMZKPCZMLKQJ-MLIKNUSNSA-N. The full InChI is InChI=1S/2C23H18Cl2O3/c2*1-23(15-5-9-17(25)10-6-15)13-20(14-3-7-16(24)8-4-14)28-22-18(23)11-12-19(27-2)21(22)26/h2*3-13,26H,1-2H3/t2*23-/m10/s1.
What are the key properties of (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol?
(4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol has a molecular weight of 826.60 g/mol, XLogP of 12.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol;(4R)-2,4-bis(4-chlorophenyl)-7-methoxy-4-methylchromen-8-ol is sourced from PubChem (CID 139146160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).