2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid

C15H11ClO4S — CID 6179798

IUPAC2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H11ClO4S/c16-14-8-7-13(21-14)12(17)6-3-10-1-4-11(5-2-10)20-9-15(18)19/h1-8H,9H2,(H,18,19)/b6-3+
InChIKeyDJWNHLIFYUYYNT-ZZXKWVIFSA-N
MW322.77 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 6179798) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID6179798
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H11ClO4S/c16-14-8-7-13(21-14)12(17)6-3-10-1-4-11(5-2-10)20-9-15(18)19/h1-8H,9H2,(H,18,19)/b6-3+
InChIKeyDJWNHLIFYUYYNT-ZZXKWVIFSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 6179798) is 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is DJWNHLIFYUYYNT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H11ClO4S/c16-14-8-7-13(21-14)12(17)6-3-10-1-4-11(5-2-10)20-9-15(18)19/h1-8H,9H2,(H,18,19)/b6-3+.
What are the key properties of 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 322.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 6179798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).