(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one

C21H19BrO3S — CID 19545007

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(COc3ccccc3)o2)cc1Br
InChIInChI=1S/C21H19BrO3S/c1-2-6-20-18(22)13-21(26-20)19(23)12-11-16-9-10-17(25-16)14-24-15-7-4-3-5-8-15/h3-5,7-13H,2,6,14H2,1H3/b12-11+
InChIKeyRWRAETDORXAXCH-VAWYXSNFSA-N
MW431.35 g/mol
LogP6.53
Rot. Bonds8

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one (PubChem CID 19545007) has the molecular formula C21H19BrO3S and a molecular weight of 431.35 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
PubChem CID19545007
Molecular FormulaC21H19BrO3S
Molecular Weight431.35 g/mol
Exact Mass430.02
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(COc3ccccc3)o2)cc1Br
InChIInChI=1S/C21H19BrO3S/c1-2-6-20-18(22)13-21(26-20)19(23)12-11-16-9-10-17(25-16)14-24-15-7-4-3-5-8-15/h3-5,7-13H,2,6,14H2,1H3/b12-11+
InChIKeyRWRAETDORXAXCH-VAWYXSNFSA-N
XLogP6.53
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544925
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
(E)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569614
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545099
(2E,4Z)-1-(4-bromo-5-propylthiophen-2-yl)-4-chloro-5-phenylpenta-2,4-dien-1-one
CID 19544992
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544674
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555148
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556906

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one (CID 19545007) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(COc3ccccc3)o2)cc1Br.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is RWRAETDORXAXCH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19BrO3S/c1-2-6-20-18(22)13-21(26-20)19(23)12-11-16-9-10-17(25-16)14-24-15-7-4-3-5-8-15/h3-5,7-13H,2,6,14H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 431.35 g/mol, XLogP of 6.53, 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-(phenoxymethyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).