3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one

C21H19NO3 — CID 19245259

IUPAC3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one
SMILESCc1ccc(CN(Cc2ccco2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H19NO3/c1-15-8-10-16(11-9-15)13-22(14-17-5-4-12-24-17)20-18-6-2-3-7-19(18)21(23)25-20/h2-12,20H,13-14H2,1H3
InChIKeyMROGOEXUTSBBKV-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.46
Rot. Bonds5

About 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one

3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one (PubChem CID 19245259) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one
PubChem CID19245259
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one
SMILESCc1ccc(CN(Cc2ccco2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H19NO3/c1-15-8-10-16(11-9-15)13-22(14-17-5-4-12-24-17)20-18-6-2-3-7-19(18)21(23)25-20/h2-12,20H,13-14H2,1H3
InChIKeyMROGOEXUTSBBKV-UHFFFAOYSA-N
XLogP4.46
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one (CID 19245259) is 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one is Cc1ccc(CN(Cc2ccco2)C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one?
The InChIKey is MROGOEXUTSBBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15-8-10-16(11-9-15)13-22(14-17-5-4-12-24-17)20-18-6-2-3-7-19(18)21(23)25-20/h2-12,20H,13-14H2,1H3.
What are the key properties of 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one?
3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one has a molecular weight of 333.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl-[(4-methylphenyl)methyl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 19245259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).