3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid

C15H13ClO3S — CID 77056893

IUPAC3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COCc2cccc(Cl)c2)s1
InChIInChI=1S/C15H13ClO3S/c16-12-3-1-2-11(8-12)9-19-10-14-5-4-13(20-14)6-7-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyFYLFGYLVWBLPAR-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.22
Rot. Bonds6

About 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77056893) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77056893
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COCc2cccc(Cl)c2)s1
InChIInChI=1S/C15H13ClO3S/c16-12-3-1-2-11(8-12)9-19-10-14-5-4-13(20-14)6-7-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyFYLFGYLVWBLPAR-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.22
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-[4-[(3-chlorophenyl)methoxymethyl]phenyl]prop-2-enoic acid
CID 77056894
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
CID 82007289
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917870
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918378
3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918116
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid (CID 77056893) is 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(COCc2cccc(Cl)c2)s1.
What is the InChIKey of 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FYLFGYLVWBLPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c16-12-3-1-2-11(8-12)9-19-10-14-5-4-13(20-14)6-7-15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77056893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).