2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one

C43H36O5S — CID 10818142

IUPAC2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Sc2c(OCc3ccccc3)ccc(OCc3ccccc3)c21
InChIInChI=1S/C43H36O5S/c44-36-26-41(35-21-22-37(45-27-31-13-5-1-6-14-31)40(25-35)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(36)43)46-28-32-15-7-2-8-16-32/h1-25,41H,26-30H2
InChIKeyIMHDNOUZBVUGJT-UHFFFAOYSA-N
MW664.82 g/mol
LogP10.42
Rot. Bonds13

About 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one

2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one (PubChem CID 10818142) has the molecular formula C43H36O5S and a molecular weight of 664.82 g/mol. Its IUPAC name is 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
PubChem CID10818142
Molecular FormulaC43H36O5S
Molecular Weight664.82 g/mol
Exact Mass664.23
IUPAC Name2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Sc2c(OCc3ccccc3)ccc(OCc3ccccc3)c21
InChIInChI=1S/C43H36O5S/c44-36-26-41(35-21-22-37(45-27-31-13-5-1-6-14-31)40(25-35)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(36)43)46-28-32-15-7-2-8-16-32/h1-25,41H,26-30H2
InChIKeyIMHDNOUZBVUGJT-UHFFFAOYSA-N
XLogP10.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
CID 10529757
4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
CID 23614674
(4S)-4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
CID 11573521
1-[[2-[3,4-bis(phenylmethoxy)phenyl]cyclopropyl]methyl]-1-hydroxyurea
CID 57015699
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
8-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 11047051
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
2-chloro-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 102362654
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5-phenylmethoxy-3,4-dihydro-2H-chromene-3,7-diol
CID 134951203
2-(3-chloro-4-phenylmethoxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110534841

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one (CID 10818142) is 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one is O=C1CC(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Sc2c(OCc3ccccc3)ccc(OCc3ccccc3)c21.
What is the InChIKey of 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
The InChIKey is IMHDNOUZBVUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O5S/c44-36-26-41(35-21-22-37(45-27-31-13-5-1-6-14-31)40(25-35)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(36)43)46-28-32-15-7-2-8-16-32/h1-25,41H,26-30H2.
What are the key properties of 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one has a molecular weight of 664.82 g/mol, XLogP of 10.42, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(phenylmethoxy)phenyl]-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 10818142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).