N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide

C25H16F5NO6 — CID 95397951

IUPACN-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
SMILESCOc1ccc(-c2cc(=O)c3cc(NC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1OC
InChIInChI=1S/C25H16F5NO6/c1-34-16-5-3-11(7-18(16)35-2)17-9-14(32)13-8-12(4-6-15(13)37-17)31-19(33)10-36-25-23(29)21(27)20(26)22(28)24(25)30/h3-9H,10H2,1-2H3,(H,31,33)
InChIKeyAADAHEVWKLYPKA-UHFFFAOYSA-N
MW521.39 g/mol
LogP5.19
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide (PubChem CID 95397951) has the molecular formula C25H16F5NO6 and a molecular weight of 521.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
PubChem CID95397951
Molecular FormulaC25H16F5NO6
Molecular Weight521.39 g/mol
Exact Mass521.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
SMILESCOc1ccc(-c2cc(=O)c3cc(NC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1OC
InChIInChI=1S/C25H16F5NO6/c1-34-16-5-3-11(7-18(16)35-2)17-9-14(32)13-8-12(4-6-15(13)37-17)31-19(33)10-36-25-23(29)21(27)20(26)22(28)24(25)30/h3-9H,10H2,1-2H3,(H,31,33)
InChIKeyAADAHEVWKLYPKA-UHFFFAOYSA-N
XLogP5.19
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 108730754
N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
CID 110274171
2-methoxy-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetamide
CID 42506836
2-(3,5-dimethylphenoxy)-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]acetamide
CID 108730753
3,4-dimethoxy-N-[2-(2-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 16801698
N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
CID 110274178
N-(4-fluorophenyl)-2-(4-oxo-2-phenylchromen-6-yl)oxyacetamide
CID 44587554
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-methoxy-N-[2-(4-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568744
N-[2-(4-fluorophenyl)-4-oxochromen-6-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
CID 29135484
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 108730722

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide (CID 95397951) is N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide is COc1ccc(-c2cc(=O)c3cc(NC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The InChIKey is AADAHEVWKLYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5NO6/c1-34-16-5-3-11(7-18(16)35-2)17-9-14(32)13-8-12(4-6-15(13)37-17)31-19(33)10-36-25-23(29)21(27)20(26)22(28)24(25)30/h3-9H,10H2,1-2H3,(H,31,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide has a molecular weight of 521.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide is sourced from PubChem (CID 95397951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).