N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide

C19H13ClF3NO4 — CID 4913051

IUPACN-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cc(CC(F)(F)F)ccc3Cl)c(=O)oc12
InChIInChI=1S/C19H13ClF3NO4/c1-27-15-4-2-3-11-8-12(18(26)28-16(11)15)17(25)24-14-7-10(5-6-13(14)20)9-19(21,22)23/h2-8H,9H2,1H3,(H,24,25)
InChIKeyJJXQRGOPQOSQFP-UHFFFAOYSA-N
MW411.76 g/mol
LogP4.81
Rot. Bonds4

About N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 4913051) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID4913051
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC NameN-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cc(CC(F)(F)F)ccc3Cl)c(=O)oc12
InChIInChI=1S/C19H13ClF3NO4/c1-27-15-4-2-3-11-8-12(18(26)28-16(11)15)17(25)24-14-7-10(5-6-13(14)20)9-19(21,22)23/h2-8H,9H2,1H3,(H,24,25)
InChIKeyJJXQRGOPQOSQFP-UHFFFAOYSA-N
XLogP4.81
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2,5-dimethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 16896367
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
8-chloro-N-(5-chloro-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 100794843
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 17087466
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide
CID 43973904
8-methoxy-2-oxo-N-[3-[2-(trifluoromethoxy)phenyl]phenyl]chromene-3-carboxamide
CID 86650395

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 4913051) is N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3cc(CC(F)(F)F)ccc3Cl)c(=O)oc12.
What is the InChIKey of N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is JJXQRGOPQOSQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-27-15-4-2-3-11-8-12(18(26)28-16(11)15)17(25)24-14-7-10(5-6-13(14)20)9-19(21,22)23/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 411.76 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4913051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).