3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

C15H13ClO3S — CID 76917870

IUPAC3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(OCc2ccc(C=CC(=O)O)s2)ccc1Cl
InChIInChI=1S/C15H13ClO3S/c1-10-8-11(2-6-14(10)16)19-9-13-4-3-12(20-13)5-7-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyYVVNLBBSTMCRLK-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.39
Rot. Bonds5

About 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917870) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917870
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(OCc2ccc(C=CC(=O)O)s2)ccc1Cl
InChIInChI=1S/C15H13ClO3S/c1-10-8-11(2-6-14(10)16)19-9-13-4-3-12(20-13)5-7-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyYVVNLBBSTMCRLK-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.39
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-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918378
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918116
(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918172
3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
CID 77056893
(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
CID 102537215
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
CID 82007289
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917870) is 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is Cc1cc(OCc2ccc(C=CC(=O)O)s2)ccc1Cl.
What is the InChIKey of 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YVVNLBBSTMCRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-10-8-11(2-6-14(10)16)19-9-13-4-3-12(20-13)5-7-15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).