tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate

C37H34F2N2O6 — CID 139963996

IUPACtert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
SMILESCCN(C(=O)c1cn(-c2cc(OC)cc(C(=O)OC(C)(C)C)c2)c2cc(OCc3ccccc3)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C37H34F2N2O6/c1-6-40(28-17-25(38)16-26(39)18-28)35(43)32-21-41(27-14-24(15-30(19-27)45-5)36(44)47-37(2,3)4)33-20-29(12-13-31(33)34(32)42)46-22-23-10-8-7-9-11-23/h7-21H,6,22H2,1-5H3
InChIKeyPRGVGWLINXLWAE-UHFFFAOYSA-N
MW640.68 g/mol
LogP7.48
Rot. Bonds9

About tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate

tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate (PubChem CID 139963996) has the molecular formula C37H34F2N2O6 and a molecular weight of 640.68 g/mol. Its IUPAC name is tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
PubChem CID139963996
Molecular FormulaC37H34F2N2O6
Molecular Weight640.68 g/mol
Exact Mass640.24
IUPAC Nametert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
SMILESCCN(C(=O)c1cn(-c2cc(OC)cc(C(=O)OC(C)(C)C)c2)c2cc(OCc3ccccc3)ccc2c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C37H34F2N2O6/c1-6-40(28-17-25(38)16-26(39)18-28)35(43)32-21-41(27-14-24(15-30(19-27)45-5)36(44)47-37(2,3)4)33-20-29(12-13-31(33)34(32)42)46-22-23-10-8-7-9-11-23/h7-21H,6,22H2,1-5H3
InChIKeyPRGVGWLINXLWAE-UHFFFAOYSA-N
XLogP7.48
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate with MolForge

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Related Compounds

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963685
methyl 3-[7-(7-bromoheptoxy)-3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxoquinolin-1-yl]-5-methoxybenzoate
CID 139964244
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide
CID 139963951
N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide
CID 139963749
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
CID 139964029
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
CID 139963887
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide
CID 139964052
7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963901
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide chloride
CID 10312613
7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139964109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate?
The IUPAC name of tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate (CID 139963996) is tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate is CCN(C(=O)c1cn(-c2cc(OC)cc(C(=O)OC(C)(C)C)c2)c2cc(OCc3ccccc3)ccc2c1=O)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate?
The InChIKey is PRGVGWLINXLWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N2O6/c1-6-40(28-17-25(38)16-26(39)18-28)35(43)32-21-41(27-14-24(15-30(19-27)45-5)36(44)47-37(2,3)4)33-20-29(12-13-31(33)34(32)42)46-22-23-10-8-7-9-11-23/h7-21H,6,22H2,1-5H3.
What are the key properties of tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate?
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate has a molecular weight of 640.68 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate is sourced from PubChem (CID 139963996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).