5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one

C18H13ClO3S — CID 50943769

IUPAC5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(/C=C/c2ccsc2)cc1=O
InChIInChI=1S/C18H13ClO3S/c1-12-8-14(19)3-5-17(12)22-18-10-21-15(9-16(18)20)4-2-13-6-7-23-11-13/h2-11H,1H3/b4-2+
InChIKeyBKKWCMOTJDVSJK-DUXPYHPUSA-N
MW344.82 g/mol
LogP5.63
Rot. Bonds4

About 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one (PubChem CID 50943769) has the molecular formula C18H13ClO3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one
PubChem CID50943769
Molecular FormulaC18H13ClO3S
Molecular Weight344.82 g/mol
Exact Mass344.03
IUPAC Name5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(/C=C/c2ccsc2)cc1=O
InChIInChI=1S/C18H13ClO3S/c1-12-8-14(19)3-5-17(12)22-18-10-21-15(9-16(18)20)4-2-13-6-7-23-11-13/h2-11H,1H3/b4-2+
InChIKeyBKKWCMOTJDVSJK-DUXPYHPUSA-N
XLogP5.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one?
The IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one (CID 50943769) is 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one.
What is the SMILES notation for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one?
The canonical SMILES for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one is Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccsc2)cc1=O.
What is the InChIKey of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one?
The InChIKey is BKKWCMOTJDVSJK-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H13ClO3S/c1-12-8-14(19)3-5-17(12)22-18-10-21-15(9-16(18)20)4-2-13-6-7-23-11-13/h2-11H,1H3/b4-2+.
What are the key properties of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one?
5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one has a molecular weight of 344.82 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-thiophen-3-ylethenyl]pyran-4-one is sourced from PubChem (CID 50943769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).