(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C21H19F3N2O5 — CID 42920985

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cc(C)n(CC(F)(F)F)c3C)cc(=O)oc2c1
InChIInChI=1S/C21H19F3N2O5/c1-11-6-17(12(2)26(11)10-21(22,23)24)20(29)30-9-14-7-19(28)31-18-8-15(25-13(3)27)4-5-16(14)18/h4-8H,9-10H2,1-3H3,(H,25,27)
InChIKeyUSVXEVMXOLJOIO-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.09
Rot. Bonds5

About (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 42920985) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID42920985
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cc(C)n(CC(F)(F)F)c3C)cc(=O)oc2c1
InChIInChI=1S/C21H19F3N2O5/c1-11-6-17(12(2)26(11)10-21(22,23)24)20(29)30-9-14-7-19(28)31-18-8-15(25-13(3)27)4-5-16(14)18/h4-8H,9-10H2,1-3H3,(H,25,27)
InChIKeyUSVXEVMXOLJOIO-UHFFFAOYSA-N
XLogP4.09
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979388
(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 42928948
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 94741270
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 42920985) is (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is CC(=O)Nc1ccc2c(COC(=O)c3cc(C)n(CC(F)(F)F)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is USVXEVMXOLJOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-11-6-17(12(2)26(11)10-21(22,23)24)20(29)30-9-14-7-19(28)31-18-8-15(25-13(3)27)4-5-16(14)18/h4-8H,9-10H2,1-3H3,(H,25,27).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 436.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 42920985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).