sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate

C22H23ClNNaO3 — CID 129068971

IUPACsodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESO=C([O-])c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCC1CCC1.[Na+]
InChIInChI=1S/C22H24ClNO3.Na/c23-17-9-10-21(27-14-15-4-1-5-15)16(12-17)13-24-11-3-7-18-19(22(25)26)6-2-8-20(18)24;/h2,6,8-10,12,15H,1,3-5,7,11,13-14H2,(H,25,26);/q;+1/p-1
InChIKeyYLBNZNXHIHSPCA-UHFFFAOYSA-M
MW407.87 g/mol
LogP0.84
Rot. Bonds6

About sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate

sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 129068971) has the molecular formula C22H23ClNNaO3 and a molecular weight of 407.87 g/mol. Its IUPAC name is sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID129068971
Molecular FormulaC22H23ClNNaO3
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Namesodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESO=C([O-])c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCC1CCC1.[Na+]
InChIInChI=1S/C22H24ClNO3.Na/c23-17-9-10-21(27-14-15-4-1-5-15)16(12-17)13-24-11-3-7-18-19(22(25)26)6-2-8-20(18)24;/h2,6,8-10,12,15H,1,3-5,7,11,13-14H2,(H,25,26);/q;+1/p-1
InChIKeyYLBNZNXHIHSPCA-UHFFFAOYSA-M
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 129068971) is sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate is O=C([O-])c1cccc2c1CCCN2Cc1cc(Cl)ccc1OCC1CCC1.[Na+].
What is the InChIKey of sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is YLBNZNXHIHSPCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24ClNO3.Na/c23-17-9-10-21(27-14-15-4-1-5-15)16(12-17)13-24-11-3-7-18-19(22(25)26)6-2-8-20(18)24;/h2,6,8-10,12,15H,1,3-5,7,11,13-14H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 407.87 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 129068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).