[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate

C35H28O5S — CID 15508794

IUPAC[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(Sc4ccccc4)c(OC(C)=O)c4ccccc4c3O2)cc1
InChIInChI=1S/C35H28O5S/c1-23(36)39-33-30-12-8-7-11-29(30)32-31(34(33)41-28-9-5-4-6-10-28)21-22-35(40-32,24-13-17-26(37-2)18-14-24)25-15-19-27(38-3)20-16-25/h4-22H,1-3H3
InChIKeyKBUYRNUUCPJDFM-UHFFFAOYSA-N
MW560.67 g/mol
LogP8.28
Rot. Bonds7

About [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate

[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate (PubChem CID 15508794) has the molecular formula C35H28O5S and a molecular weight of 560.67 g/mol. Its IUPAC name is [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate.

Molecular Properties

Compound Name[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate
PubChem CID15508794
Molecular FormulaC35H28O5S
Molecular Weight560.67 g/mol
Exact Mass560.17
IUPAC Name[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(Sc4ccccc4)c(OC(C)=O)c4ccccc4c3O2)cc1
InChIInChI=1S/C35H28O5S/c1-23(36)39-33-30-12-8-7-11-29(30)32-31(34(33)41-28-9-5-4-6-10-28)21-22-35(40-32,24-13-17-26(37-2)18-14-24)25-15-19-27(38-3)20-16-25/h4-22H,1-3H3
InChIKeyKBUYRNUUCPJDFM-UHFFFAOYSA-N
XLogP8.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate?
The IUPAC name of [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate (CID 15508794) is [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate.
What is the SMILES notation for [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate?
The canonical SMILES for [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(Sc4ccccc4)c(OC(C)=O)c4ccccc4c3O2)cc1.
What is the InChIKey of [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate?
The InChIKey is KBUYRNUUCPJDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O5S/c1-23(36)39-33-30-12-8-7-11-29(30)32-31(34(33)41-28-9-5-4-6-10-28)21-22-35(40-32,24-13-17-26(37-2)18-14-24)25-15-19-27(38-3)20-16-25/h4-22H,1-3H3.
What are the key properties of [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate?
[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate has a molecular weight of 560.67 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate is sourced from PubChem (CID 15508794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).