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

C27H27BrO3S — CID 19544982

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
SMILESC=CCc1ccccc1OCc1cc(/C=C/C(=O)c2cc(Br)c(CCC)s2)ccc1OC
InChIInChI=1S/C27H27BrO3S/c1-4-8-20-10-6-7-11-25(20)31-18-21-16-19(13-15-24(21)30-3)12-14-23(29)27-17-22(28)26(32-27)9-5-2/h4,6-7,10-17H,1,5,8-9,18H2,2-3H3/b14-12+
InChIKeyXZDIAWSGMIQMHI-WYMLVPIESA-N
MW511.48 g/mol
LogP7.68
Rot. Bonds11

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

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19544982) has the molecular formula C27H27BrO3S and a molecular weight of 511.48 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19544982
Molecular FormulaC27H27BrO3S
Molecular Weight511.48 g/mol
Exact Mass510.09
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
SMILESC=CCc1ccccc1OCc1cc(/C=C/C(=O)c2cc(Br)c(CCC)s2)ccc1OC
InChIInChI=1S/C27H27BrO3S/c1-4-8-20-10-6-7-11-25(20)31-18-21-16-19(13-15-24(21)30-3)12-14-23(29)27-17-22(28)26(32-27)9-5-2/h4,6-7,10-17H,1,5,8-9,18H2,2-3H3/b14-12+
InChIKeyXZDIAWSGMIQMHI-WYMLVPIESA-N
XLogP7.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544817
(E)-1-(4-bromophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541404
(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)-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-fluorophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551244
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567198
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19541221
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19545012
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563046

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)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-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is C=CCc1ccccc1OCc1cc(/C=C/C(=O)c2cc(Br)c(CCC)s2)ccc1OC.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is XZDIAWSGMIQMHI-WYMLVPIESA-N. The full InChI is InChI=1S/C27H27BrO3S/c1-4-8-20-10-6-7-11-25(20)31-18-21-16-19(13-15-24(21)30-3)12-14-23(29)27-17-22(28)26(32-27)9-5-2/h4,6-7,10-17H,1,5,8-9,18H2,2-3H3/b14-12+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 511.48 g/mol, XLogP of 7.68, 11 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-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19544982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).