(2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one

C17H10BrFO3 — CID 172653653

IUPAC(2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc3c2OCO3)Cc2c(F)cc(Br)cc21
InChIInChI=1S/C17H10BrFO3/c18-11-6-13-12(14(19)7-11)5-10(16(13)20)4-9-2-1-3-15-17(9)22-8-21-15/h1-4,6-7H,5,8H2/b10-4+
InChIKeyDKWJPVVRWOTSRE-ONNFQVAWSA-N
MW361.17 g/mol
LogP4.14
Rot. Bonds1

About (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one

(2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one (PubChem CID 172653653) has the molecular formula C17H10BrFO3 and a molecular weight of 361.17 g/mol. Its IUPAC name is (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one
PubChem CID172653653
Molecular FormulaC17H10BrFO3
Molecular Weight361.17 g/mol
Exact Mass359.98
IUPAC Name(2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc3c2OCO3)Cc2c(F)cc(Br)cc21
InChIInChI=1S/C17H10BrFO3/c18-11-6-13-12(14(19)7-11)5-10(16(13)20)4-9-2-1-3-15-17(9)22-8-21-15/h1-4,6-7H,5,8H2/b10-4+
InChIKeyDKWJPVVRWOTSRE-ONNFQVAWSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one?
The IUPAC name of (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one (CID 172653653) is (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one.
What is the SMILES notation for (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one?
The canonical SMILES for (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one is O=C1/C(=C/c2cccc3c2OCO3)Cc2c(F)cc(Br)cc21.
What is the InChIKey of (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one?
The InChIKey is DKWJPVVRWOTSRE-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H10BrFO3/c18-11-6-13-12(14(19)7-11)5-10(16(13)20)4-9-2-1-3-15-17(9)22-8-21-15/h1-4,6-7H,5,8H2/b10-4+.
What are the key properties of (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one?
(2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one has a molecular weight of 361.17 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzodioxol-4-ylmethylidene)-6-bromo-4-fluoro-3H-inden-1-one is sourced from PubChem (CID 172653653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).