3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

C28H27N3O6 — CID 1437534

About 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 1437534) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• PubChem CID: 1437534
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• SMILES: COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)Nc2ccccc2OC)cc1
• InChI: InChI=1S/C28H27N3O6/c1-34-21-9-7-18(8-10-21)16-31(28(33)30-22-5-3-4-6-24(22)35-2)17-20-13-19-14-25-26(37-12-11-36-25)15-23(19)29-27(20)32/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: VJXUBYLEKNNQLV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The IUPAC name of 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 1437534) is 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The canonical SMILES for 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)Nc2ccccc2OC)cc1.

What is the InChIKey of 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The InChIKey is VJXUBYLEKNNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-34-21-9-7-18(8-10-21)16-31(28(33)30-22-5-3-4-6-24(22)35-2)17-20-13-19-14-25-26(37-12-11-36-25)15-23(19)29-27(20)32/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 501.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 1437534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).