tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate

C24H27ClN2O5 — CID 145440077

IUPACtert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
SMILESCc1ccc(CN(CC(O)c2ccc(O)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C24H27ClN2O5/c1-14-5-6-15(11-18(14)25)12-27(23(31)32-24(2,3)4)13-20(29)16-7-9-19(28)22-17(16)8-10-21(30)26-22/h5-11,20,28-29H,12-13H2,1-4H3,(H,26,30)
InChIKeyGCIYPVKXWAAXPH-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate

tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate (PubChem CID 145440077) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
PubChem CID145440077
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Nametert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
SMILESCc1ccc(CN(CC(O)c2ccc(O)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C24H27ClN2O5/c1-14-5-6-15(11-18(14)25)12-27(23(31)32-24(2,3)4)13-20(29)16-7-9-19(28)22-17(16)8-10-21(30)26-22/h5-11,20,28-29H,12-13H2,1-4H3,(H,26,30)
InChIKeyGCIYPVKXWAAXPH-UHFFFAOYSA-N
XLogP4.67
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate (CID 145440077) is tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate is Cc1ccc(CN(CC(O)c2ccc(O)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate?
The InChIKey is GCIYPVKXWAAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-14-5-6-15(11-18(14)25)12-27(23(31)32-24(2,3)4)13-20(29)16-7-9-19(28)22-17(16)8-10-21(30)26-22/h5-11,20,28-29H,12-13H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate?
tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate has a molecular weight of 458.94 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-methylphenyl)methyl]-N-[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate is sourced from PubChem (CID 145440077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).