ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone

C22H27NO4 — CID 143221810

IUPACethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone
SMILESC=O.C=O.CC.CC(=O)c1c(C)oc2ccc(Nc3ccc(C)cc3)cc12
InChIInChI=1S/C18H17NO2.C2H6.2CH2O/c1-11-4-6-14(7-5-11)19-15-8-9-17-16(10-15)18(12(2)20)13(3)21-17;3*1-2/h4-10,19H,1-3H3;1-2H3;2*1H2
InChIKeyYGRONJZXBHOMAZ-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.65
Rot. Bonds3

About ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone

ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone (PubChem CID 143221810) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Nameethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone
PubChem CID143221810
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone
SMILESC=O.C=O.CC.CC(=O)c1c(C)oc2ccc(Nc3ccc(C)cc3)cc12
InChIInChI=1S/C18H17NO2.C2H6.2CH2O/c1-11-4-6-14(7-5-11)19-15-8-9-17-16(10-15)18(12(2)20)13(3)21-17;3*1-2/h4-10,19H,1-3H3;1-2H3;2*1H2
InChIKeyYGRONJZXBHOMAZ-UHFFFAOYSA-N
XLogP5.65
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone?
The IUPAC name of ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone (CID 143221810) is ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone?
The canonical SMILES for ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone is C=O.C=O.CC.CC(=O)c1c(C)oc2ccc(Nc3ccc(C)cc3)cc12.
What is the InChIKey of ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone?
The InChIKey is YGRONJZXBHOMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.C2H6.2CH2O/c1-11-4-6-14(7-5-11)19-15-8-9-17-16(10-15)18(12(2)20)13(3)21-17;3*1-2/h4-10,19H,1-3H3;1-2H3;2*1H2.
What are the key properties of ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone?
ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone has a molecular weight of 369.46 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;1-[2-methyl-5-(4-methylanilino)-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 143221810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).