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

C25H22O4S — CID 18277263

IUPAC2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)O
InChIInChI=1S/C25H22O4S/c1-29-24-14-12-21(15-22(24)16-30-17-25(27)28)23(26)13-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,27,28)/b13-9+
InChIKeyMLKOILGLTXRFBD-UKTHLTGXSA-N
MW418.51 g/mol
LogP5.58
Rot. Bonds9

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

2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 18277263) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
PubChem CID18277263
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)O
InChIInChI=1S/C25H22O4S/c1-29-24-14-12-21(15-22(24)16-30-17-25(27)28)23(26)13-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,27,28)/b13-9+
InChIKeyMLKOILGLTXRFBD-UKTHLTGXSA-N
XLogP5.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (CID 18277263) is 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)O.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is MLKOILGLTXRFBD-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H22O4S/c1-29-24-14-12-21(15-22(24)16-30-17-25(27)28)23(26)13-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,27,28)/b13-9+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 418.51 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 18277263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).