6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C18H13F3N2O4 — CID 123633996

IUPAC6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3c(O)cc(C(=C)C)c3O)cc21
InChIInChI=1S/C18H13F3N2O4/c1-4-5-22-13-8-12(23-15(24)6-10(9(2)3)16(23)25)11(19)7-14(13)27-18(20,21)17(22)26/h1,6-8,24-25H,2,5H2,3H3
InChIKeyMUVXBJDPQSLIBL-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.01
Rot. Bonds3

About 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 123633996) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID123633996
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3c(O)cc(C(=C)C)c3O)cc21
InChIInChI=1S/C18H13F3N2O4/c1-4-5-22-13-8-12(23-15(24)6-10(9(2)3)16(23)25)11(19)7-14(13)27-18(20,21)17(22)26/h1,6-8,24-25H,2,5H2,3H3
InChIKeyMUVXBJDPQSLIBL-UHFFFAOYSA-N
XLogP3.01
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
2,2,7-Trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
CID 87148607
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 91086019
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 123500511
N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 54239001
6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-4-(oxan-4-ylmethyl)-1,4-benzoxazin-3-one
CID 54387548

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 123633996) is 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3c(O)cc(C(=C)C)c3O)cc21.
What is the InChIKey of 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is MUVXBJDPQSLIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-4-5-22-13-8-12(23-15(24)6-10(9(2)3)16(23)25)11(19)7-14(13)27-18(20,21)17(22)26/h1,6-8,24-25H,2,5H2,3H3.
What are the key properties of 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 378.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 123633996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).