tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate

C25H23ClN2O5 — CID 142006217

IUPACtert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CO)ccc21
InChIInChI=1S/C25H23ClN2O5/c1-25(2,3)33-22(30)15-28-14-20(24(32)27-13-17-4-7-18(26)8-5-17)23(31)19-12-16(10-11-29)6-9-21(19)28/h4-9,12,14,29H,13,15H2,1-3H3,(H,27,32)
InChIKeyDTECDSCAPFFTCD-UHFFFAOYSA-N
MW466.92 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate (PubChem CID 142006217) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate
PubChem CID142006217
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Nametert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CO)ccc21
InChIInChI=1S/C25H23ClN2O5/c1-25(2,3)33-22(30)15-28-14-20(24(32)27-13-17-4-7-18(26)8-5-17)23(31)19-12-16(10-11-29)6-9-21(19)28/h4-9,12,14,29H,13,15H2,1-3H3,(H,27,32)
InChIKeyDTECDSCAPFFTCD-UHFFFAOYSA-N
XLogP3.61
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
CID 57055908
sodium;3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]prop-2-ynyl 7-oxooctanoate;hydride
CID 173221747
tert-butyl 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate
CID 118135944
N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-methyl-4-oxoquinoline-3-carboxamide;ethane
CID 142006209
[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate
CID 70233812
1-ethyl-6-methoxy-N-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 30132807
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 70106442
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(thiomorpholin-4-ylmethyl)quinoline-3-carboxamide
CID 15516934
6-chloro-1-ethyl-N-(2-hydroxyethyl)-4-oxoquinoline-3-carboxamide
CID 30132194
N-benzyl-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850863
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate (CID 142006217) is tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CO)ccc21.
What is the InChIKey of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate?
The InChIKey is DTECDSCAPFFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-25(2,3)33-22(30)15-28-14-20(24(32)27-13-17-4-7-18(26)8-5-17)23(31)19-12-16(10-11-29)6-9-21(19)28/h4-9,12,14,29H,13,15H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate?
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate has a molecular weight of 466.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate is sourced from PubChem (CID 142006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).