3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

C17H18O3S — CID 76918172

IUPAC3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)c1ccccc1OCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C17H18O3S/c1-12(2)15-5-3-4-6-16(15)20-11-14-8-7-13(21-14)9-10-17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
InChIKeyGNVZMXGFXGNXBG-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.55
Rot. Bonds6

About 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918172) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76918172
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)c1ccccc1OCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C17H18O3S/c1-12(2)15-5-3-4-6-16(15)20-11-14-8-7-13(21-14)9-10-17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
InChIKeyGNVZMXGFXGNXBG-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918116
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918378
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
CID 82007289
3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917870
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 79765645
5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 112644779
2-[(2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20987862
(1S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]ethanol
CID 78931628
2-[(2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 82168708

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76918172) is 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is CC(C)c1ccccc1OCc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GNVZMXGFXGNXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12(2)15-5-3-4-6-16(15)20-11-14-8-7-13(21-14)9-10-17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 302.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).