3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid

C21H24O4S — CID 3710207

IUPAC3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCCCCSc1ccc(C)cc1
InChIInChI=1S/C21H24O4S/c1-16-5-9-18(10-6-16)26-14-4-3-13-25-19-11-7-17(8-12-21(22)23)15-20(19)24-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyIOLNHRREQKGLSE-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.05
Rot. Bonds10

About 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid

3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid (PubChem CID 3710207) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
PubChem CID3710207
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCCCCSc1ccc(C)cc1
InChIInChI=1S/C21H24O4S/c1-16-5-9-18(10-6-16)26-14-4-3-13-25-19-11-7-17(8-12-21(22)23)15-20(19)24-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyIOLNHRREQKGLSE-UHFFFAOYSA-N
XLogP5.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid (CID 3710207) is 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OCCCCSc1ccc(C)cc1.
What is the InChIKey of 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid?
The InChIKey is IOLNHRREQKGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-16-5-9-18(10-6-16)26-14-4-3-13-25-19-11-7-17(8-12-21(22)23)15-20(19)24-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid?
3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid has a molecular weight of 372.49 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 3710207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).