2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid

C41H32N2O4S — CID 10770516

IUPAC2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C41H32N2O4S/c44-40(45)28-48-41(31-10-2-1-3-11-31,32-16-22-36(23-17-32)46-26-34-20-14-29-8-4-6-12-38(29)42-34)33-18-24-37(25-19-33)47-27-35-21-15-30-9-5-7-13-39(30)43-35/h1-25H,26-28H2,(H,44,45)
InChIKeyGDSVVNRRURQISB-UHFFFAOYSA-N
MW648.78 g/mol
LogP9.05
Rot. Bonds12

About 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid

2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid (PubChem CID 10770516) has the molecular formula C41H32N2O4S and a molecular weight of 648.78 g/mol. Its IUPAC name is 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid
PubChem CID10770516
Molecular FormulaC41H32N2O4S
Molecular Weight648.78 g/mol
Exact Mass648.21
IUPAC Name2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C41H32N2O4S/c44-40(45)28-48-41(31-10-2-1-3-11-31,32-16-22-36(23-17-32)46-26-34-20-14-29-8-4-6-12-38(29)42-34)33-18-24-37(25-19-33)47-27-35-21-15-30-9-5-7-13-39(30)43-35/h1-25H,26-28H2,(H,44,45)
InChIKeyGDSVVNRRURQISB-UHFFFAOYSA-N
XLogP9.05
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid?
The IUPAC name of 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid (CID 10770516) is 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid?
The canonical SMILES for 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid is O=C(O)CSC(c1ccccc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid?
The InChIKey is GDSVVNRRURQISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O4S/c44-40(45)28-48-41(31-10-2-1-3-11-31,32-16-22-36(23-17-32)46-26-34-20-14-29-8-4-6-12-38(29)42-34)33-18-24-37(25-19-33)47-27-35-21-15-30-9-5-7-13-39(30)43-35/h1-25H,26-28H2,(H,44,45).
What are the key properties of 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid?
2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid has a molecular weight of 648.78 g/mol, XLogP of 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-bis[4-(quinolin-2-ylmethoxy)phenyl]methyl]sulfanylacetic acid is sourced from PubChem (CID 10770516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).