(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one

C19H12BrFO5 — CID 71477972

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one
SMILESCOc1cc(F)ccc1C1=C(Br)C(=O)O/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C19H12BrFO5/c1-23-14-8-11(21)3-4-12(14)17-16(26-19(22)18(17)20)7-10-2-5-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3/b16-7-
InChIKeyKXEPBZIEWKHBFY-APSNUPSMSA-N
MW419.20 g/mol
LogP4.27
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one (PubChem CID 71477972) has the molecular formula C19H12BrFO5 and a molecular weight of 419.20 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one
PubChem CID71477972
Molecular FormulaC19H12BrFO5
Molecular Weight419.20 g/mol
Exact Mass417.99
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one
SMILESCOc1cc(F)ccc1C1=C(Br)C(=O)O/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C19H12BrFO5/c1-23-14-8-11(21)3-4-12(14)17-16(26-19(22)18(17)20)7-10-2-5-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3/b16-7-
InChIKeyKXEPBZIEWKHBFY-APSNUPSMSA-N
XLogP4.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one with MolForge

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Related Compounds

(+)-Dihydromethysticin
CID 88308
(+-)-Dihydromethysticin
CID 229852
6-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one
CID 5273622
5,6-Dehydromethysticin
CID 11043897
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)-
CID 5488712
3-(1,3-Benzodioxol-5-yl)prop-2-enyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 246500
benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 155539363
2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 155540046
phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 155545498
(5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)cyclohex-2-en-1-one
CID 44144038
(5R)-5-(1,3-benzodioxol-5-yl)-3-(5-fluoro-2-methoxyphenyl)cyclohex-2-en-1-one
CID 44144048
4-(1,3-Benzodioxol-5-yl)-6-methoxychromen-2-one
CID 10637659

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one (CID 71477972) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one is COc1cc(F)ccc1C1=C(Br)C(=O)O/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one?
The InChIKey is KXEPBZIEWKHBFY-APSNUPSMSA-N. The full InChI is InChI=1S/C19H12BrFO5/c1-23-14-8-11(21)3-4-12(14)17-16(26-19(22)18(17)20)7-10-2-5-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3/b16-7-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one has a molecular weight of 419.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-bromo-4-(4-fluoro-2-methoxyphenyl)furan-2-one is sourced from PubChem (CID 71477972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).