2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid

C33H28O4S — CID 73063637

IUPAC2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1ccc(C#CC(=CCSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H28O4S/c1-24-22-31(18-19-32(24)37-23-33(34)35)38-21-20-29(11-8-25-9-16-30(36-2)17-10-25)28-14-12-27(13-15-28)26-6-4-3-5-7-26/h3-7,9-10,12-20,22H,21,23H2,1-2H3,(H,34,35)
InChIKeyUYCASQYDNKYYNI-UHFFFAOYSA-N
MW520.65 g/mol
LogP7.36
Rot. Bonds9

About 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 73063637) has the molecular formula C33H28O4S and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID73063637
Molecular FormulaC33H28O4S
Molecular Weight520.65 g/mol
Exact Mass520.17
IUPAC Name2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1ccc(C#CC(=CCSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H28O4S/c1-24-22-31(18-19-32(24)37-23-33(34)35)38-21-20-29(11-8-25-9-16-30(36-2)17-10-25)28-14-12-27(13-15-28)26-6-4-3-5-7-26/h3-7,9-10,12-20,22H,21,23H2,1-2H3,(H,34,35)
InChIKeyUYCASQYDNKYYNI-UHFFFAOYSA-N
XLogP7.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(Z)-5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11692128
2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11633659
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate
CID 91448487
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate
CID 91027654
2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66760011
2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10457266
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
CID 87833830
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid (CID 73063637) is 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid is COc1ccc(C#CC(=CCSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is UYCASQYDNKYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O4S/c1-24-22-31(18-19-32(24)37-23-33(34)35)38-21-20-29(11-8-25-9-16-30(36-2)17-10-25)28-14-12-27(13-15-28)26-6-4-3-5-7-26/h3-7,9-10,12-20,22H,21,23H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 520.65 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 73063637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).