N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide

C36H34F2N2O5 — CID 139963685

IUPACN-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
SMILESCCOc1cc(OC(C)C)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C36H34F2N2O5/c1-5-39(27-15-25(37)14-26(38)16-27)36(42)33-21-40(28-17-30(43-6-2)19-31(18-28)45-23(3)4)34-20-29(12-13-32(34)35(33)41)44-22-24-10-8-7-9-11-24/h7-21,23H,5-6,22H2,1-4H3
InChIKeyMOUXDZOXBLAYQW-UHFFFAOYSA-N
MW612.67 g/mol
LogP7.70
Rot. Bonds11

About N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide

N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide (PubChem CID 139963685) has the molecular formula C36H34F2N2O5 and a molecular weight of 612.67 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
PubChem CID139963685
Molecular FormulaC36H34F2N2O5
Molecular Weight612.67 g/mol
Exact Mass612.24
IUPAC NameN-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
SMILESCCOc1cc(OC(C)C)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C36H34F2N2O5/c1-5-39(27-15-25(37)14-26(38)16-27)36(42)33-21-40(28-17-30(43-6-2)19-31(18-28)45-23(3)4)34-20-29(12-13-32(34)35(33)41)44-22-24-10-8-7-9-11-24/h7-21,23H,5-6,22H2,1-4H3
InChIKeyMOUXDZOXBLAYQW-UHFFFAOYSA-N
XLogP7.70
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
CID 139964029
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide
CID 139964095
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868
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
7-[8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)octoxy]-N-(3,5-difluorophenyl)-1-(3-ethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
CID 139963972
1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide
CID 139963827
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
CID 139963887
7-[7-(1-bromothiolan-1-yl)heptoxy]-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963901

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide (CID 139963685) is N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide is CCOc1cc(OC(C)C)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCc4ccccc4)cc32)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide?
The InChIKey is MOUXDZOXBLAYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N2O5/c1-5-39(27-15-25(37)14-26(38)16-27)36(42)33-21-40(28-17-30(43-6-2)19-31(18-28)45-23(3)4)34-20-29(12-13-32(34)35(33)41)44-22-24-10-8-7-9-11-24/h7-21,23H,5-6,22H2,1-4H3.
What are the key properties of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide?
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide is sourced from PubChem (CID 139963685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).