1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea

C37H50N2O3 — CID 4596998

About 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea (PubChem CID 4596998) has the molecular formula C37H50N2O3 and a molecular weight of 570.82 g/mol. Its IUPAC name is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea
• PubChem CID: 4596998
• Molecular Formula: C37H50N2O3
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.38
• IUPAC Name: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea
• SMILES: CCC(C)(C)c1ccc(OCCCCN(CC=Cc2ccccc2OC)C(=O)Nc2ccccc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H50N2O3/c1-8-36(3,4)30-23-24-34(32(28-30)37(5,6)9-2)42-27-16-15-25-39(35(40)38-31-20-11-10-12-21-31)26-17-19-29-18-13-14-22-33(29)41-7/h10-14,17-24,28H,8-9,15-16,25-27H2,1-7H3,(H,38,40)
• InChIKey: NEHAXBNOTVNMMZ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea?

The IUPAC name of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea (CID 4596998) is 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea?

The canonical SMILES for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea is CCC(C)(C)c1ccc(OCCCCN(CC=Cc2ccccc2OC)C(=O)Nc2ccccc2)c(C(C)(C)CC)c1.

What is the InChIKey of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea?

The InChIKey is NEHAXBNOTVNMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O3/c1-8-36(3,4)30-23-24-34(32(28-30)37(5,6)9-2)42-27-16-15-25-39(35(40)38-31-20-11-10-12-21-31)26-17-19-29-18-13-14-22-33(29)41-7/h10-14,17-24,28H,8-9,15-16,25-27H2,1-7H3,(H,38,40).

What are the key properties of 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea?

1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea has a molecular weight of 570.82 g/mol, XLogP of 9.48, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-phenylurea is sourced from PubChem (CID 4596998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).