3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione

C16H13BrFNO4 — CID 57130733

IUPAC3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)OC(=C(C)CC)C2=O)c(F)cc1Br
InChIInChI=1S/C16H13BrFNO4/c1-4-6-22-13-8-12(11(18)7-10(13)17)19-15(20)14(9(3)5-2)23-16(19)21/h1,7-8H,5-6H2,2-3H3
InChIKeyYSSOLRUKNVDJTA-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.77
Rot. Bonds4

About 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione

3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 57130733) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID57130733
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)OC(=C(C)CC)C2=O)c(F)cc1Br
InChIInChI=1S/C16H13BrFNO4/c1-4-6-22-13-8-12(11(18)7-10(13)17)19-15(20)14(9(3)5-2)23-16(19)21/h1,7-8H,5-6H2,2-3H3
InChIKeyYSSOLRUKNVDJTA-UHFFFAOYSA-N
XLogP3.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 57130733) is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione is C#CCOc1cc(N2C(=O)OC(=C(C)CC)C2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is YSSOLRUKNVDJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-4-6-22-13-8-12(11(18)7-10(13)17)19-15(20)14(9(3)5-2)23-16(19)21/h1,7-8H,5-6H2,2-3H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 382.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 57130733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).