1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea

C29H31N3O5 — CID 10278706

About 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea

1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea (PubChem CID 10278706) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
• PubChem CID: 10278706
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(OC)c3OC)c3ccccc23)ccn1
• InChI: InChI=1S/C29H31N3O5/c1-29(2,3)18-15-23(27(36-6)25(16-18)34-4)32-28(33)31-22-11-12-24(21-10-8-7-9-20(21)22)37-19-13-14-30-26(17-19)35-5/h7-17H,1-6H3,(H2,31,32,33)
• InChIKey: QYZLKLZGSYLUOB-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea (CID 10278706) is 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea is COc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(OC)c3OC)c3ccccc23)ccn1.

What is the InChIKey of 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea?

The InChIKey is QYZLKLZGSYLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-29(2,3)18-15-23(27(36-6)25(16-18)34-4)32-28(33)31-22-11-12-24(21-10-8-7-9-20(21)22)37-19-13-14-30-26(17-19)35-5/h7-17H,1-6H3,(H2,31,32,33).

What are the key properties of 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea?

1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea has a molecular weight of 501.58 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 10278706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).