4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one

C19H16ClNO3 — CID 570352

IUPAC4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one
SMILESCc1ccc(NC2=C(Cl)C(=O)OC2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H16ClNO3/c1-12-7-9-14(10-8-12)21-18-16(24-19(23)17(18)20)11-15(22)13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3
InChIKeyDSJYREJJQJAMCB-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.06
Rot. Bonds5

About 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one

4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one (PubChem CID 570352) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one.

Molecular Properties

Compound Name4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one
PubChem CID570352
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one
SMILESCc1ccc(NC2=C(Cl)C(=O)OC2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H16ClNO3/c1-12-7-9-14(10-8-12)21-18-16(24-19(23)17(18)20)11-15(22)13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3
InChIKeyDSJYREJJQJAMCB-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one?
The IUPAC name of 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one (CID 570352) is 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one.
What is the SMILES notation for 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one?
The canonical SMILES for 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one is Cc1ccc(NC2=C(Cl)C(=O)OC2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one?
The InChIKey is DSJYREJJQJAMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-12-7-9-14(10-8-12)21-18-16(24-19(23)17(18)20)11-15(22)13-5-3-2-4-6-13/h2-10,16,21H,11H2,1H3.
What are the key properties of 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one?
4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one has a molecular weight of 341.79 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one is sourced from PubChem (CID 570352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).