methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate

C23H26O4S — CID 143173300

IUPACmethyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate
SMILESCOC(=O)C(CSc1cccc(/C=C/C(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C23H26O4S/c1-23(2,3)27-21(24)14-13-17-9-8-12-19(15-17)28-16-20(22(25)26-4)18-10-6-5-7-11-18/h5-15,20H,16H2,1-4H3/b14-13+
InChIKeyCHSZWUKQJHAMIH-BUHFOSPRSA-N
MW398.52 g/mol
LogP5.09
Rot. Bonds7

About methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate

methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate (PubChem CID 143173300) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate
PubChem CID143173300
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Namemethyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate
SMILESCOC(=O)C(CSc1cccc(/C=C/C(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C23H26O4S/c1-23(2,3)27-21(24)14-13-17-9-8-12-19(15-17)28-16-20(22(25)26-4)18-10-6-5-7-11-18/h5-15,20H,16H2,1-4H3/b14-13+
InChIKeyCHSZWUKQJHAMIH-BUHFOSPRSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate with MolForge

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Related Compounds

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butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
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methyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
CID 10403609
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate?
The IUPAC name of methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate (CID 143173300) is methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate is COC(=O)C(CSc1cccc(/C=C/C(=O)OC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate?
The InChIKey is CHSZWUKQJHAMIH-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H26O4S/c1-23(2,3)27-21(24)14-13-17-9-8-12-19(15-17)28-16-20(22(25)26-4)18-10-6-5-7-11-18/h5-15,20H,16H2,1-4H3/b14-13+.
What are the key properties of methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate?
methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate has a molecular weight of 398.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate is sourced from PubChem (CID 143173300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).