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

C25H22ClNO3S — CID 68542746

IUPAC4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(C=C(SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22ClNO3S/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)
InChIKeyULXUWXDHCGETIO-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.26
Rot. Bonds8

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

4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 68542746) has the molecular formula C25H22ClNO3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
PubChem CID68542746
Molecular FormulaC25H22ClNO3S
Molecular Weight451.98 g/mol
Exact Mass451.10
IUPAC Name4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(C=C(SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22ClNO3S/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)
InChIKeyULXUWXDHCGETIO-UHFFFAOYSA-N
XLogP6.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid (CID 68542746) is 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid is CN(C)c1ccc(C=C(SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is ULXUWXDHCGETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3S/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).
What are the key properties of 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 451.98 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 68542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).