2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one

C43H34O5S — CID 10818127

IUPAC2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one
SMILESO=c1cc(-c2ccc(OCc3ccccc3)cc2OCc2ccccc2)sc2c(OCc3ccccc3)ccc(OCc3ccccc3)c12
InChIInChI=1S/C43H34O5S/c44-37-26-41(36-22-21-35(45-27-31-13-5-1-6-14-31)25-40(36)48-30-34-19-11-4-12-20-34)49-43-39(47-29-33-17-9-3-10-18-33)24-23-38(42(37)43)46-28-32-15-7-2-8-16-32/h1-26H,27-30H2
InChIKeyZJHJDKGNQWHAFS-UHFFFAOYSA-N
MW662.81 g/mol
LogP10.24
Rot. Bonds13

About 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one

2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one (PubChem CID 10818127) has the molecular formula C43H34O5S and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one.

Molecular Properties

Compound Name2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one
PubChem CID10818127
Molecular FormulaC43H34O5S
Molecular Weight662.81 g/mol
Exact Mass662.21
IUPAC Name2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one
SMILESO=c1cc(-c2ccc(OCc3ccccc3)cc2OCc2ccccc2)sc2c(OCc3ccccc3)ccc(OCc3ccccc3)c12
InChIInChI=1S/C43H34O5S/c44-37-26-41(36-22-21-35(45-27-31-13-5-1-6-14-31)25-40(36)48-30-34-19-11-4-12-20-34)49-43-39(47-29-33-17-9-3-10-18-33)24-23-38(42(37)43)46-28-32-15-7-2-8-16-32/h1-26H,27-30H2
InChIKeyZJHJDKGNQWHAFS-UHFFFAOYSA-N
XLogP10.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
2-[4-[2,4-bis(phenylmethoxy)phenyl]-1,3-thiazol-2-yl]acetic acid
CID 5128355
methyl 5-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791660
3-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazol-5-amine
CID 3332846
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
4-phenylmethoxypyran-2-one
CID 16637546
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
6-phenylmethoxy-1,3-benzoxathiol-2-one
CID 10682625
5-[2,4-bis(phenylmethoxy)phenyl]-2H-tetrazole;hydrate
CID 22010194

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one?
The IUPAC name of 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one (CID 10818127) is 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one.
What is the SMILES notation for 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one?
The canonical SMILES for 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one is O=c1cc(-c2ccc(OCc3ccccc3)cc2OCc2ccccc2)sc2c(OCc3ccccc3)ccc(OCc3ccccc3)c12.
What is the InChIKey of 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one?
The InChIKey is ZJHJDKGNQWHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34O5S/c44-37-26-41(36-22-21-35(45-27-31-13-5-1-6-14-31)25-40(36)48-30-34-19-11-4-12-20-34)49-43-39(47-29-33-17-9-3-10-18-33)24-23-38(42(37)43)46-28-32-15-7-2-8-16-32/h1-26H,27-30H2.
What are the key properties of 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one?
2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one has a molecular weight of 662.81 g/mol, XLogP of 10.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)thiochromen-4-one is sourced from PubChem (CID 10818127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).