1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C26H33ClN2O6 — CID 118259588

About 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 118259588) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
• PubChem CID: 118259588
• Molecular Formula: C26H33ClN2O6
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
• SMILES: C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OC3OC(CC)C(O)C(O)C3O)c2)c1
• InChI: InChI=1S/C26H33ClN2O6/c1-6-19-21(30)22(31)23(32)24(34-19)35-20-13-17(10-11-18(20)27)28-25(33)29-26(4,5)16-9-7-8-15(12-16)14(2)3/h7-13,19,21-24,30-32H,2,6H2,1,3-5H3,(H2,28,29,33)
• InChIKey: UEELECKYLIFFOK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

The IUPAC name of 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 118259588) is 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OC3OC(CC)C(O)C(O)C3O)c2)c1.

What is the InChIKey of 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

The InChIKey is UEELECKYLIFFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O6/c1-6-19-21(30)22(31)23(32)24(34-19)35-20-13-17(10-11-18(20)27)28-25(33)29-26(4,5)16-9-7-8-15(12-16)14(2)3/h7-13,19,21-24,30-32H,2,6H2,1,3-5H3,(H2,28,29,33).

What are the key properties of 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?

1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 505.01 g/mol, XLogP of 4.03, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 118259588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).