N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide

C19H13ClF3NO4 — CID 5262644

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide
SMILESCCOc1ccc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)oc2c1
InChIInChI=1S/C19H13ClF3NO4/c1-2-27-12-5-3-10-7-13(18(26)28-16(10)9-12)17(25)24-15-8-11(19(21,22)23)4-6-14(15)20/h3-9H,2H2,1H3,(H,24,25)
InChIKeyKNQVSJUMLKRQHE-UHFFFAOYSA-N
MW411.76 g/mol
LogP5.12
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide (PubChem CID 5262644) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide
PubChem CID5262644
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide
SMILESCCOc1ccc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)oc2c1
InChIInChI=1S/C19H13ClF3NO4/c1-2-27-12-5-3-10-7-13(18(26)28-16(10)9-12)17(25)24-15-8-11(19(21,22)23)4-6-14(15)20/h3-9H,2H2,1H3,(H,24,25)
InChIKeyKNQVSJUMLKRQHE-UHFFFAOYSA-N
XLogP5.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 55.12
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

N-(2-chlorophenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262992
N-(2,5-dimethylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262710
methyl 2-[(7-ethoxy-2-oxochromene-3-carbonyl)amino]benzoate
CID 5262911
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
N'-(7-ethoxy-2-oxochromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263160
N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
7-ethoxy-2-oxo-N-(4-phenyldiazenylphenyl)chromene-3-carboxamide
CID 5262935
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
CID 86343169
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 9268804
N'-(2-bromobenzoyl)-7-ethoxy-2-oxochromene-3-carbohydrazide
CID 5263152

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide (CID 5262644) is N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide is CCOc1ccc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)oc2c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide?
The InChIKey is KNQVSJUMLKRQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-2-27-12-5-3-10-7-13(18(26)28-16(10)9-12)17(25)24-15-8-11(19(21,22)23)4-6-14(15)20/h3-9H,2H2,1H3,(H,24,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide has a molecular weight of 411.76 g/mol, XLogP of 5.12, 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-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5262644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).