methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate

C29H29NO3S — CID 19595357

IUPACmethyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate
SMILESCCCCc1cnc2cccc(SC)c2c1OCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C29H29NO3S/c1-4-5-9-22-18-30-25-12-8-13-26(34-3)27(25)28(22)33-19-20-14-16-21(17-15-20)23-10-6-7-11-24(23)29(31)32-2/h6-8,10-18H,4-5,9,19H2,1-3H3
InChIKeyDHGNASMELQKNAL-UHFFFAOYSA-N
MW471.62 g/mol
LogP7.33
Rot. Bonds9

About methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate

methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate (PubChem CID 19595357) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate
PubChem CID19595357
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Namemethyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate
SMILESCCCCc1cnc2cccc(SC)c2c1OCc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C29H29NO3S/c1-4-5-9-22-18-30-25-12-8-13-26(34-3)27(25)28(22)33-19-20-14-16-21(17-15-20)23-10-6-7-11-24(23)29(31)32-2/h6-8,10-18H,4-5,9,19H2,1-3H3
InChIKeyDHGNASMELQKNAL-UHFFFAOYSA-N
XLogP7.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate (CID 19595357) is methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate is CCCCc1cnc2cccc(SC)c2c1OCc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate?
The InChIKey is DHGNASMELQKNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c1-4-5-9-22-18-30-25-12-8-13-26(34-3)27(25)28(22)33-19-20-14-16-21(17-15-20)23-10-6-7-11-24(23)29(31)32-2/h6-8,10-18H,4-5,9,19H2,1-3H3.
What are the key properties of methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate?
methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate has a molecular weight of 471.62 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-butyl-5-methylsulfanylquinolin-4-yl)oxymethyl]phenyl]benzoate is sourced from PubChem (CID 19595357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).