2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide

C18H20ClNO5S — CID 3431972

IUPAC2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H20ClNO5S/c1-13-9-15(4-5-17(13)19)25-11-18(21)20(10-16-3-2-7-24-16)14-6-8-26(22,23)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3
InChIKeyORCVDDOPLQDAAY-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.84
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide

2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 3431972) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID3431972
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H20ClNO5S/c1-13-9-15(4-5-17(13)19)25-11-18(21)20(10-16-3-2-7-24-16)14-6-8-26(22,23)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3
InChIKeyORCVDDOPLQDAAY-UHFFFAOYSA-N
XLogP2.84
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide (CID 3431972) is 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide is Cc1cc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ORCVDDOPLQDAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-13-9-15(4-5-17(13)19)25-11-18(21)20(10-16-3-2-7-24-16)14-6-8-26(22,23)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide?
2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 397.88 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3431972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).