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

C24H18BrF5O3S — CID 19544817

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3c(F)c(F)c(F)c(F)c3F)c2)cc1Br
InChIInChI=1S/C24H18BrF5O3S/c1-3-4-17-14(25)10-18(34-17)15(31)7-5-12-6-8-16(32-2)13(9-12)11-33-24-22(29)20(27)19(26)21(28)23(24)30/h5-10H,3-4,11H2,1-2H3/b7-5+
InChIKeyQCUMMLPQFHKQAG-FNORWQNLSA-N
MW561.37 g/mol
LogP7.64
Rot. Bonds9

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

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19544817) has the molecular formula C24H18BrF5O3S and a molecular weight of 561.37 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19544817
Molecular FormulaC24H18BrF5O3S
Molecular Weight561.37 g/mol
Exact Mass560.01
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3c(F)c(F)c(F)c(F)c3F)c2)cc1Br
InChIInChI=1S/C24H18BrF5O3S/c1-3-4-17-14(25)10-18(34-17)15(31)7-5-12-6-8-16(32-2)13(9-12)11-33-24-22(29)20(27)19(26)21(28)23(24)30/h5-10H,3-4,11H2,1-2H3/b7-5+
InChIKeyQCUMMLPQFHKQAG-FNORWQNLSA-N
XLogP7.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544872
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544884
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544982
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544792
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556882
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542998
(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
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544967
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565313
2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19545012

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19544817) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(OC)c(COc3c(F)c(F)c(F)c(F)c3F)c2)cc1Br.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is QCUMMLPQFHKQAG-FNORWQNLSA-N. The full InChI is InChI=1S/C24H18BrF5O3S/c1-3-4-17-14(25)10-18(34-17)15(31)7-5-12-6-8-16(32-2)13(9-12)11-33-24-22(29)20(27)19(26)21(28)23(24)30/h5-10H,3-4,11H2,1-2H3/b7-5+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 561.37 g/mol, XLogP of 7.64, 9 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-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19544817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).