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

C25H16F5NO5 — CID 110274171

IUPACN-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILESCOc1ccc(-c2cc(=O)c3cc(NC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1
InChIInChI=1S/C25H16F5NO5/c1-11(35-24-22(29)20(27)19(26)21(28)23(24)30)25(33)31-13-5-8-17-15(9-13)16(32)10-18(36-17)12-3-6-14(34-2)7-4-12/h3-11H,1-2H3,(H,31,33)
InChIKeyUIGZVUGASZZIMA-UHFFFAOYSA-N
MW505.40 g/mol
LogP5.57
Rot. Bonds6

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

N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide (PubChem CID 110274171) has the molecular formula C25H16F5NO5 and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
PubChem CID110274171
Molecular FormulaC25H16F5NO5
Molecular Weight505.40 g/mol
Exact Mass505.09
IUPAC NameN-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILESCOc1ccc(-c2cc(=O)c3cc(NC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3o2)cc1
InChIInChI=1S/C25H16F5NO5/c1-11(35-24-22(29)20(27)19(26)21(28)23(24)30)25(33)31-13-5-8-17-15(9-13)16(32)10-18(36-17)12-3-6-14(34-2)7-4-12/h3-11H,1-2H3,(H,31,33)
InChIKeyUIGZVUGASZZIMA-UHFFFAOYSA-N
XLogP5.57
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.57
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-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
CID 110274178
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
2-bromo-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568849
2,2,2-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]acetamide
CID 108754281
2-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]propanamide
CID 108754317
N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 95397951
2,3,4-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 108730692
3,5-dimethoxy-N-(4-oxo-2-phenylchromen-6-yl)benzamide
CID 18568778
2-methoxy-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]acetamide
CID 42506836
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108730745
2-chloro-N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-phenylacetamide
CID 110274479
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 108730754

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide (CID 110274171) is N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide is COc1ccc(-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-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The InChIKey is UIGZVUGASZZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5NO5/c1-11(35-24-22(29)20(27)19(26)21(28)23(24)30)25(33)31-13-5-8-17-15(9-13)16(32)10-18(36-17)12-3-6-14(34-2)7-4-12/h3-11H,1-2H3,(H,31,33).
What are the key properties of N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide?
N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide has a molecular weight of 505.40 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide is sourced from PubChem (CID 110274171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).