N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C22H18F5NO5 — CID 19461453

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c1
InChIInChI=1S/C22H18F5NO5/c1-10(13-8-11(30-2)4-6-14(13)31-3)28-22(29)15-7-5-12(33-15)9-32-21-19(26)17(24)16(23)18(25)20(21)27/h4-8,10H,9H2,1-3H3,(H,28,29)
InChIKeyCYTXKLASHCYXSJ-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.06
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461453) has the molecular formula C22H18F5NO5 and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19461453
Molecular FormulaC22H18F5NO5
Molecular Weight471.38 g/mol
Exact Mass471.11
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c1
InChIInChI=1S/C22H18F5NO5/c1-10(13-8-11(30-2)4-6-14(13)31-3)28-22(29)15-7-5-12(33-15)9-32-21-19(26)17(24)16(23)18(25)20(21)27/h4-8,10H,9H2,1-3H3,(H,28,29)
InChIKeyCYTXKLASHCYXSJ-UHFFFAOYSA-N
XLogP5.06
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457280
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 19448459
5-[(2-methoxyphenoxy)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 35529733
5-[(2-methoxyphenoxy)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 35529730
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 43031434
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 22107778
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluorobenzamide
CID 2918181
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
5-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 60794862
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 9477750

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19461453) is N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is COc1ccc(OC)c(C(C)NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is CYTXKLASHCYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO5/c1-10(13-8-11(30-2)4-6-14(13)31-3)28-22(29)15-7-5-12(33-15)9-32-21-19(26)17(24)16(23)18(25)20(21)27/h4-8,10H,9H2,1-3H3,(H,28,29).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).