N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide

C29H28F2N2O5 — CID 139964095

IUPACN-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide
SMILESCCCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(O)cc32)c1
InChIInChI=1S/C29H28F2N2O5/c1-4-9-38-24-14-21(13-23(16-24)37-6-3)33-17-26(28(35)25-8-7-22(34)15-27(25)33)29(36)32(5-2)20-11-18(30)10-19(31)12-20/h7-8,10-17,34H,4-6,9H2,1-3H3
InChIKeyNOBOQQOWSAYOGJ-UHFFFAOYSA-N
MW522.55 g/mol
LogP5.83
Rot. Bonds9

About N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide

N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide (PubChem CID 139964095) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide
PubChem CID139964095
Molecular FormulaC29H28F2N2O5
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC NameN-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide
SMILESCCCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(O)cc32)c1
InChIInChI=1S/C29H28F2N2O5/c1-4-9-38-24-14-21(13-23(16-24)37-6-3)33-17-26(28(35)25-8-7-22(34)15-27(25)33)29(36)32(5-2)20-11-18(30)10-19(31)12-20/h7-8,10-17,34H,4-6,9H2,1-3H3
InChIKeyNOBOQQOWSAYOGJ-UHFFFAOYSA-N
XLogP5.83
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
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
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide
CID 139963944
N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide
CID 139964199
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
7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
CID 139963633
1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139964076
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]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963947
7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptoxy]-1-(3-butoxy-5-methoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963822
7-(7-bromoheptoxy)-N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propan-2-yloxyphenyl)-4-oxoquinoline-3-carboxamide
CID 139963708
7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963809
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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide (CID 139964095) is N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide is CCCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(O)cc32)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide?
The InChIKey is NOBOQQOWSAYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-4-9-38-24-14-21(13-23(16-24)37-6-3)33-17-26(28(35)25-8-7-22(34)15-27(25)33)29(36)32(5-2)20-11-18(30)10-19(31)12-20/h7-8,10-17,34H,4-6,9H2,1-3H3.
What are the key properties of N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide?
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide has a molecular weight of 522.55 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 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-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139964095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).