8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline

C22H23ClNO6S+ — CID 123532976

IUPAC8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
SMILES[CH2+]CS(=O)(=O)c1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1
InChIInChI=1S/C22H23ClNO6S/c1-4-31(25,26)20-13-19(30-14-15-5-7-16(28-3)8-6-15)17-9-10-18(29-12-11-27-2)21(23)22(17)24-20/h5-10,13H,1,4,11-12,14H2,2-3H3/q+1
InChIKeyQBTHLFAGZMNBNO-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.11
Rot. Bonds10

About 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline

8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline (PubChem CID 123532976) has the molecular formula C22H23ClNO6S+ and a molecular weight of 464.95 g/mol. Its IUPAC name is 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline.

Molecular Properties

Compound Name8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
PubChem CID123532976
Molecular FormulaC22H23ClNO6S+
Molecular Weight464.95 g/mol
Exact Mass464.09
IUPAC Name8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
SMILES[CH2+]CS(=O)(=O)c1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1
InChIInChI=1S/C22H23ClNO6S/c1-4-31(25,26)20-13-19(30-14-15-5-7-16(28-3)8-6-15)17-9-10-18(29-12-11-27-2)21(23)22(17)24-20/h5-10,13H,1,4,11-12,14H2,2-3H3/q+1
InChIKeyQBTHLFAGZMNBNO-UHFFFAOYSA-N
XLogP4.11
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
The IUPAC name of 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline (CID 123532976) is 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline.
What is the SMILES notation for 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
The canonical SMILES for 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline is [CH2+]CS(=O)(=O)c1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1.
What is the InChIKey of 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
The InChIKey is QBTHLFAGZMNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClNO6S/c1-4-31(25,26)20-13-19(30-14-15-5-7-16(28-3)8-6-15)17-9-10-18(29-12-11-27-2)21(23)22(17)24-20/h5-10,13H,1,4,11-12,14H2,2-3H3/q+1.
What are the key properties of 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline has a molecular weight of 464.95 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline is sourced from PubChem (CID 123532976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).