1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea

C27H24N4O7 — CID 22935472

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea (PubChem CID 22935472) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea
• PubChem CID: 22935472
• Molecular Formula: C27H24N4O7
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)cc3)c2cc1OC
• InChI: InChI=1S/C27H24N4O7/c1-34-23-14-19-20(15-24(23)35-2)28-10-9-21(19)38-18-6-3-16(4-7-18)29-26(32)31-27(33)30-17-5-8-22-25(13-17)37-12-11-36-22/h3-10,13-15H,11-12H2,1-2H3,(H3,29,30,31,32,33)
• InChIKey: ISWHWYBORPADRL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 129.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea (CID 22935472) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)cc3)c2cc1OC.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea?

The InChIKey is ISWHWYBORPADRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O7/c1-34-23-14-19-20(15-24(23)35-2)28-10-9-21(19)38-18-6-3-16(4-7-18)29-26(32)31-27(33)30-17-5-8-22-25(13-17)37-12-11-36-22/h3-10,13-15H,11-12H2,1-2H3,(H3,29,30,31,32,33).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea has a molecular weight of 516.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea is sourced from PubChem (CID 22935472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).