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

C26H24O5S — CID 16560822

IUPAC2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccc2)cc1CSCC(=O)O
InChIInChI=1S/C26H24O5S/c1-30-24-14-12-21(15-22(24)17-32-18-26(28)29)23(27)13-11-20-9-5-6-10-25(20)31-16-19-7-3-2-4-8-19/h2-15H,16-18H2,1H3,(H,28,29)/b13-11+
InChIKeyCAOLULPRSJSQPJ-ACCUITESSA-N
MW448.54 g/mol
LogP5.49
Rot. Bonds11

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

2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 16560822) has the molecular formula C26H24O5S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
PubChem CID16560822
Molecular FormulaC26H24O5S
Molecular Weight448.54 g/mol
Exact Mass448.13
IUPAC Name2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccc2)cc1CSCC(=O)O
InChIInChI=1S/C26H24O5S/c1-30-24-14-12-21(15-22(24)17-32-18-26(28)29)23(27)13-11-20-9-5-6-10-25(20)31-16-19-7-3-2-4-8-19/h2-15H,16-18H2,1H3,(H,28,29)/b13-11+
InChIKeyCAOLULPRSJSQPJ-ACCUITESSA-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'}

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Related Compounds

2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
N-(2,6-diethylphenyl)-2-[3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 139602210
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (CID 16560822) is 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is COc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccc2)cc1CSCC(=O)O.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is CAOLULPRSJSQPJ-ACCUITESSA-N. The full InChI is InChI=1S/C26H24O5S/c1-30-24-14-12-21(15-22(24)17-32-18-26(28)29)23(27)13-11-20-9-5-6-10-25(20)31-16-19-7-3-2-4-8-19/h2-15H,16-18H2,1H3,(H,28,29)/b13-11+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-methoxy-5-[(E)-3-(2-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-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 16560822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).