N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide

C26H18F5NO5 — CID 110274178

IUPACN-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILESCCOc1ccc(-c2cc(=O)c3cc(NC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1
InChIInChI=1S/C26H18F5NO5/c1-3-35-15-7-4-13(5-8-15)19-11-17(33)16-10-14(6-9-18(16)37-19)32-26(34)12(2)36-25-23(30)21(28)20(27)22(29)24(25)31/h4-12H,3H2,1-2H3,(H,32,34)
InChIKeyUWMCNZCBOCTUJO-UHFFFAOYSA-N
MW519.42 g/mol
LogP5.96
Rot. Bonds7

About N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide

N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide (PubChem CID 110274178) has the molecular formula C26H18F5NO5 and a molecular weight of 519.42 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
PubChem CID110274178
Molecular FormulaC26H18F5NO5
Molecular Weight519.42 g/mol
Exact Mass519.11
IUPAC NameN-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILESCCOc1ccc(-c2cc(=O)c3cc(NC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1
InChIInChI=1S/C26H18F5NO5/c1-3-35-15-7-4-13(5-8-15)19-11-17(33)16-10-14(6-9-18(16)37-19)32-26(34)12(2)36-25-23(30)21(28)20(27)22(29)24(25)31/h4-12H,3H2,1-2H3,(H,32,34)
InChIKeyUWMCNZCBOCTUJO-UHFFFAOYSA-N
XLogP5.96
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.96
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-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
CID 110274171
2-chloro-N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-phenylacetamide
CID 110274479
N-[2-(4-ethoxyphenyl)-4-oxochromen-7-yl]-2,2-dimethylpropanamide
CID 18568864
N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 95397951
N-[2-(4-ethoxyphenyl)-4-oxochromen-7-yl]-3-methoxybenzamide
CID 18568882
2-(4-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511595
2-methoxy-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetamide
CID 42506836
2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid
CID 21325009
(2R)-2-[2-(4-methylphenyl)-4-oxochromen-6-yl]oxypropanoate
CID 7575311
2-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]propanamide
CID 108754317
N-[4-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]chromen-6-yl]acetamide
CID 23735340
2,2,2-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]acetamide
CID 108754281

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide (CID 110274178) is N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide is CCOc1ccc(-c2cc(=O)c3cc(NC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The InChIKey is UWMCNZCBOCTUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F5NO5/c1-3-35-15-7-4-13(5-8-15)19-11-17(33)16-10-14(6-9-18(16)37-19)32-26(34)12(2)36-25-23(30)21(28)20(27)22(29)24(25)31/h4-12H,3H2,1-2H3,(H,32,34).
What are the key properties of N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide has a molecular weight of 519.42 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide is sourced from PubChem (CID 110274178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).