4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid

C25H22BrNO3S — CID 52947854

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22BrNO3S/c1-27(2)22-13-5-17(6-14-22)15-23(31-16-18-3-11-21(26)12-4-18)24(28)19-7-9-20(10-8-19)25(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+
InChIKeyWRCRQSGIHOWNSP-HZHRSRAPSA-N
MW496.43 g/mol
LogP6.37
Rot. Bonds8

About 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid

4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 52947854) has the molecular formula C25H22BrNO3S and a molecular weight of 496.43 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
PubChem CID52947854
Molecular FormulaC25H22BrNO3S
Molecular Weight496.43 g/mol
Exact Mass495.05
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22BrNO3S/c1-27(2)22-13-5-17(6-14-22)15-23(31-16-18-3-11-21(26)12-4-18)24(28)19-7-9-20(10-8-19)25(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+
InChIKeyWRCRQSGIHOWNSP-HZHRSRAPSA-N
XLogP6.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 24960017
CID 24960017
CID 52940602
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CID 52942203
CID 52942203
CID 52949498
CID 52949498
CID 68537174
CID 68537174
CID 4246045
CID 4246045
CID 68540537
CID 68540537
CID 68540542
CID 68540542
CID 68542746
CID 68542746
CID 172835762
CID 172835762
CID 21179236
CID 21179236
CID 71384371
CID 71384371

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid (CID 52947854) is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid is CN(C)c1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is WRCRQSGIHOWNSP-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22BrNO3S/c1-27(2)22-13-5-17(6-14-22)15-23(31-16-18-3-11-21(26)12-4-18)24(28)19-7-9-20(10-8-19)25(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 496.43 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52947854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).