1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide

C36H34F2N2O5 — CID 139964029

IUPAC1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
SMILESCCOc1cc(OCC)cc(-n2cc(C(=O)N(c3cc(F)cc(F)c3)C(C)C)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C36H34F2N2O5/c1-5-43-30-17-27(18-31(19-30)44-6-2)39-21-33(36(42)40(23(3)4)28-15-25(37)14-26(38)16-28)35(41)32-13-12-29(20-34(32)39)45-22-24-10-8-7-9-11-24/h7-21,23H,5-6,22H2,1-4H3
InChIKeyHUHAUSRDJYEOGX-UHFFFAOYSA-N
MW612.67 g/mol
LogP7.70
Rot. Bonds11

About 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide (PubChem CID 139964029) has the molecular formula C36H34F2N2O5 and a molecular weight of 612.67 g/mol. Its IUPAC name is 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
PubChem CID139964029
Molecular FormulaC36H34F2N2O5
Molecular Weight612.67 g/mol
Exact Mass612.24
IUPAC Name1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
SMILESCCOc1cc(OCC)cc(-n2cc(C(=O)N(c3cc(F)cc(F)c3)C(C)C)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C36H34F2N2O5/c1-5-43-30-17-27(18-31(19-30)44-6-2)39-21-33(36(42)40(23(3)4)28-15-25(37)14-26(38)16-28)35(41)32-13-12-29(20-34(32)39)45-22-24-10-8-7-9-11-24/h7-21,23H,5-6,22H2,1-4H3
InChIKeyHUHAUSRDJYEOGX-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

N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963685
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
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)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
CID 139963887
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-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
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
7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139964231

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide (CID 139964029) is 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide is CCOc1cc(OCC)cc(-n2cc(C(=O)N(c3cc(F)cc(F)c3)C(C)C)c(=O)c3ccc(OCc4ccccc4)cc32)c1.
What is the InChIKey of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide?
The InChIKey is HUHAUSRDJYEOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N2O5/c1-5-43-30-17-27(18-31(19-30)44-6-2)39-21-33(36(42)40(23(3)4)28-15-25(37)14-26(38)16-28)35(41)32-13-12-29(20-34(32)39)45-22-24-10-8-7-9-11-24/h7-21,23H,5-6,22H2,1-4H3.
What are the key properties of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide?
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-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 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 139964029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).