1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea

C36H28N2O4 — CID 58058387

About 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea

1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 58058387) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 58058387
• Molecular Formula: C36H28N2O4
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(COc3ccc4ccccc4c3-c3c(O)c(C=O)cc4ccccc34)c2)cc1
• InChI: InChI=1S/C36H28N2O4/c1-23-13-16-28(17-14-23)37-36(41)38-29-10-6-7-24(19-29)22-42-32-18-15-25-8-2-4-11-30(25)33(32)34-31-12-5-3-9-26(31)20-27(21-39)35(34)40/h2-21,40H,22H2,1H3,(H2,37,38,41)
• InChIKey: KMSUXPCNULTMRW-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea (CID 58058387) is 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(COc3ccc4ccccc4c3-c3c(O)c(C=O)cc4ccccc34)c2)cc1.

What is the InChIKey of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?

The InChIKey is KMSUXPCNULTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4/c1-23-13-16-28(17-14-23)37-36(41)38-29-10-6-7-24(19-29)22-42-32-18-15-25-8-2-4-11-30(25)33(32)34-31-12-5-3-9-26(31)20-27(21-39)35(34)40/h2-21,40H,22H2,1H3,(H2,37,38,41).

What are the key properties of 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea?

1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 552.63 g/mol, XLogP of 8.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 58058387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).