3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C21H18BrNO2S — CID 1472309

IUPAC3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(OCc2ccc(Br)cc2)cc1)NCc1cccs1
InChIInChI=1S/C21H18BrNO2S/c22-18-8-3-17(4-9-18)15-25-19-10-5-16(6-11-19)7-12-21(24)23-14-20-2-1-13-26-20/h1-13H,14-15H2,(H,23,24)
InChIKeyRGGUXTAIIQPDLL-UHFFFAOYSA-N
MW428.35 g/mol
LogP5.42
Rot. Bonds7

About 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1472309) has the molecular formula C21H18BrNO2S and a molecular weight of 428.35 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1472309
Molecular FormulaC21H18BrNO2S
Molecular Weight428.35 g/mol
Exact Mass427.02
IUPAC Name3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(OCc2ccc(Br)cc2)cc1)NCc1cccs1
InChIInChI=1S/C21H18BrNO2S/c22-18-8-3-17(4-9-18)15-25-19-10-5-16(6-11-19)7-12-21(24)23-14-20-2-1-13-26-20/h1-13H,14-15H2,(H,23,24)
InChIKeyRGGUXTAIIQPDLL-UHFFFAOYSA-N
XLogP5.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 3696314
3-(4-prop-2-enylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 135281357
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 51057666
N-cyclopropyl-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 35561461
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
CID 102530857
(E)-3-(3-methoxy-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29437112

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1472309) is 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc(OCc2ccc(Br)cc2)cc1)NCc1cccs1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is RGGUXTAIIQPDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2S/c22-18-8-3-17(4-9-18)15-25-19-10-5-16(6-11-19)7-12-21(24)23-14-20-2-1-13-26-20/h1-13H,14-15H2,(H,23,24).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 428.35 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1472309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).