1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one

C22H19BrO2S — CID 168869917

IUPAC1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1-c1cccs1)c1ccc(OCCCBr)cc1
InChIInChI=1S/C22H19BrO2S/c23-14-4-15-25-19-11-8-18(9-12-19)21(24)13-10-17-5-1-2-6-20(17)22-7-3-16-26-22/h1-3,5-13,16H,4,14-15H2
InChIKeyDEXHEPJYBNXCGY-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.47
Rot. Bonds8

About 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one

1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one (PubChem CID 168869917) has the molecular formula C22H19BrO2S and a molecular weight of 427.36 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one
PubChem CID168869917
Molecular FormulaC22H19BrO2S
Molecular Weight427.36 g/mol
Exact Mass426.03
IUPAC Name1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1-c1cccs1)c1ccc(OCCCBr)cc1
InChIInChI=1S/C22H19BrO2S/c23-14-4-15-25-19-11-8-18(9-12-19)21(24)13-10-17-5-1-2-6-20(17)22-7-3-16-26-22/h1-3,5-13,16H,4,14-15H2
InChIKeyDEXHEPJYBNXCGY-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
3-(2-thiophen-2-ylphenyl)prop-2-enoyl chloride
CID 141308335
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
CID 150978242
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215169
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one (CID 168869917) is 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1-c1cccs1)c1ccc(OCCCBr)cc1.
What is the InChIKey of 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
The InChIKey is DEXHEPJYBNXCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO2S/c23-14-4-15-25-19-11-8-18(9-12-19)21(24)13-10-17-5-1-2-6-20(17)22-7-3-16-26-22/h1-3,5-13,16H,4,14-15H2.
What are the key properties of 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one has a molecular weight of 427.36 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 168869917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).