2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid

C26H24O5S — CID 24677423

IUPAC2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1CSCC(=O)O
InChIInChI=1S/C26H24O5S/c1-30-25-14-10-21(15-22(25)17-32-18-26(28)29)24(27)13-9-19-7-11-23(12-8-19)31-16-20-5-3-2-4-6-20/h2-15H,16-18H2,1H3,(H,28,29)/b13-9+
InChIKeyDFRCOIFDFIWMRV-UKTHLTGXSA-N
MW448.54 g/mol
LogP5.49
Rot. Bonds11

About 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid

2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 24677423) has the molecular formula C26H24O5S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
PubChem CID24677423
Molecular FormulaC26H24O5S
Molecular Weight448.54 g/mol
Exact Mass448.13
IUPAC Name2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1CSCC(=O)O
InChIInChI=1S/C26H24O5S/c1-30-25-14-10-21(15-22(25)17-32-18-26(28)29)24(27)13-9-19-7-11-23(12-8-19)31-16-20-5-3-2-4-6-20/h2-15H,16-18H2,1H3,(H,28,29)/b13-9+
InChIKeyDFRCOIFDFIWMRV-UKTHLTGXSA-N
XLogP5.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (CID 24677423) is 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1CSCC(=O)O.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is DFRCOIFDFIWMRV-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H24O5S/c1-30-25-14-10-21(15-22(25)17-32-18-26(28)29)24(27)13-9-19-7-11-23(12-8-19)31-16-20-5-3-2-4-6-20/h2-15H,16-18H2,1H3,(H,28,29)/b13-9+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 448.54 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 24677423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).