4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid

C24H22O3S — CID 70346049

IUPAC4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
SMILESCSc1ccc(OCc2ccccc2)c(C/C=C\c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H22O3S/c1-28-22-14-15-23(27-17-19-6-3-2-4-7-19)21(16-22)9-5-8-18-10-12-20(13-11-18)24(25)26/h2-8,10-16H,9,17H2,1H3,(H,25,26)/b8-5-
InChIKeyMKPAFPGXBHVZHZ-YVMONPNESA-N
MW390.50 g/mol
LogP5.94
Rot. Bonds8

About 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid

4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid (PubChem CID 70346049) has the molecular formula C24H22O3S and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
PubChem CID70346049
Molecular FormulaC24H22O3S
Molecular Weight390.50 g/mol
Exact Mass390.13
IUPAC Name4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
SMILESCSc1ccc(OCc2ccccc2)c(C/C=C\c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H22O3S/c1-28-22-14-15-23(27-17-19-6-3-2-4-7-19)21(16-22)9-5-8-18-10-12-20(13-11-18)24(25)26/h2-8,10-16H,9,17H2,1H3,(H,25,26)/b8-5-
InChIKeyMKPAFPGXBHVZHZ-YVMONPNESA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate
CID 54041091
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-[3-(4-chloro-2-phenylmethoxyphenyl)prop-2-enyl]benzoic acid
CID 54429910
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 67020790
4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23763275
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
1-[4-[(E)-3-phenylprop-1-enyl]phenyl]ethanone
CID 10633570
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid (CID 70346049) is 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid is CSc1ccc(OCc2ccccc2)c(C/C=C\c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid?
The InChIKey is MKPAFPGXBHVZHZ-YVMONPNESA-N. The full InChI is InChI=1S/C24H22O3S/c1-28-22-14-15-23(27-17-19-6-3-2-4-7-19)21(16-22)9-5-8-18-10-12-20(13-11-18)24(25)26/h2-8,10-16H,9,17H2,1H3,(H,25,26)/b8-5-.
What are the key properties of 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid?
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid has a molecular weight of 390.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70346049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).