N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C19H17F3N2O5 — CID 71788968

IUPACN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC1(O)CCOc2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O5/c20-19(21,22)29-13-7-5-12(6-8-13)24-17(26)16(25)23-11-18(27)9-10-28-15-4-2-1-3-14(15)18/h1-8,27H,9-11H2,(H,23,25)(H,24,26)
InChIKeyXEZUXMJVBSXJLK-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.31
Rot. Bonds4

About N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 71788968) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID71788968
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC NameN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESO=C(NCC1(O)CCOc2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O5/c20-19(21,22)29-13-7-5-12(6-8-13)24-17(26)16(25)23-11-18(27)9-10-28-15-4-2-1-3-14(15)18/h1-8,27H,9-11H2,(H,23,25)(H,24,26)
InChIKeyXEZUXMJVBSXJLK-UHFFFAOYSA-N
XLogP2.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 71788968) is N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is O=C(NCC1(O)CCOc2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is XEZUXMJVBSXJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c20-19(21,22)29-13-7-5-12(6-8-13)24-17(26)16(25)23-11-18(27)9-10-28-15-4-2-1-3-14(15)18/h1-8,27H,9-11H2,(H,23,25)(H,24,26).
What are the key properties of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 410.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 71788968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).