1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea

C33H29ClN2O3 — CID 87947860

About 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea

1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea (PubChem CID 87947860) has the molecular formula C33H29ClN2O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea
• PubChem CID: 87947860
• Molecular Formula: C33H29ClN2O3
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.19
• IUPAC Name: 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1N(Cc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)C(=O)N(C)Cl
• InChI: InChI=1S/C33H29ClN2O3/c1-22-5-3-4-6-32(22)36(33(39)35(2)34)21-24-9-7-23(8-10-24)19-31-29(25-11-14-27(37)15-12-25)17-13-26-20-28(38)16-18-30(26)31/h3-18,20,37-38H,19,21H2,1-2H3
• InChIKey: FOJPJSPJGCUABH-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?

The IUPAC name of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea (CID 87947860) is 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?

The canonical SMILES for 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea is Cc1ccccc1N(Cc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)C(=O)N(C)Cl.

What is the InChIKey of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?

The InChIKey is FOJPJSPJGCUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O3/c1-22-5-3-4-6-32(22)36(33(39)35(2)34)21-24-9-7-23(8-10-24)19-31-29(25-11-14-27(37)15-12-25)17-13-26-20-28(38)16-18-30(26)31/h3-18,20,37-38H,19,21H2,1-2H3.

What are the key properties of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?

1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea has a molecular weight of 537.06 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea is sourced from PubChem (CID 87947860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).