(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H15BrF4O3S — CID 19544939

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1Br
InChIInChI=1S/C21H15BrF4O3S/c1-2-3-17-13(22)8-18(30-17)16(27)7-6-11-4-5-12(29-11)10-28-21-19(25)14(23)9-15(24)20(21)26/h4-9H,2-3,10H2,1H3/b7-6+
InChIKeyBFUHFSKAWNQSCP-VOTSOKGWSA-N
MW503.31 g/mol
LogP7.09
Rot. Bonds8

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19544939) has the molecular formula C21H15BrF4O3S and a molecular weight of 503.31 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19544939
Molecular FormulaC21H15BrF4O3S
Molecular Weight503.31 g/mol
Exact Mass501.99
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1Br
InChIInChI=1S/C21H15BrF4O3S/c1-2-3-17-13(22)8-18(30-17)16(27)7-6-11-4-5-12(29-11)10-28-21-19(25)14(23)9-15(24)20(21)26/h4-9H,2-3,10H2,1H3/b7-6+
InChIKeyBFUHFSKAWNQSCP-VOTSOKGWSA-N
XLogP7.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19544939) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1Br.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is BFUHFSKAWNQSCP-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H15BrF4O3S/c1-2-3-17-13(22)8-18(30-17)16(27)7-6-11-4-5-12(29-11)10-28-21-19(25)14(23)9-15(24)20(21)26/h4-9H,2-3,10H2,1H3/b7-6+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 503.31 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19544939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).