2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid

C24H28O6S — CID 16564086

IUPAC2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
SMILESCCCCOc1cc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)ccc1OC
InChIInChI=1S/C24H28O6S/c1-4-5-12-30-23-13-17(7-10-22(23)29-3)6-9-20(25)18-8-11-21(28-2)19(14-18)15-31-16-24(26)27/h6-11,13-14H,4-5,12,15-16H2,1-3H3,(H,26,27)/b9-6+
InChIKeyFSFSTDCXCBZROM-RMKNXTFCSA-N
MW444.55 g/mol
LogP5.10
Rot. Bonds13

About 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid

2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid (PubChem CID 16564086) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
PubChem CID16564086
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Name2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
SMILESCCCCOc1cc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)ccc1OC
InChIInChI=1S/C24H28O6S/c1-4-5-12-30-23-13-17(7-10-22(23)29-3)6-9-20(25)18-8-11-21(28-2)19(14-18)15-31-16-24(26)27/h6-11,13-14H,4-5,12,15-16H2,1-3H3,(H,26,27)/b9-6+
InChIKeyFSFSTDCXCBZROM-RMKNXTFCSA-N
XLogP5.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid (CID 16564086) is 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid is CCCCOc1cc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)ccc1OC.
What is the InChIKey of 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The InChIKey is FSFSTDCXCBZROM-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H28O6S/c1-4-5-12-30-23-13-17(7-10-22(23)29-3)6-9-20(25)18-8-11-21(28-2)19(14-18)15-31-16-24(26)27/h6-11,13-14H,4-5,12,15-16H2,1-3H3,(H,26,27)/b9-6+.
What are the key properties of 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid has a molecular weight of 444.55 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 16564086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).