1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea

C32H43F5N4O4 — CID 152768709

About 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea

1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea (PubChem CID 152768709) has the molecular formula C32H43F5N4O4 and a molecular weight of 642.71 g/mol. Its IUPAC name is 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea.

Molecular Properties

• Compound Name: 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea
• PubChem CID: 152768709
• Molecular Formula: C32H43F5N4O4
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.32
• IUPAC Name: 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC/N=C/NC(=O)NNCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H43F5N4O4/c1-30(23-11-13-24(42)14-12-23)21-45-28-20-25(43)15-16-26(28)27(30)10-7-5-3-2-4-6-8-18-38-22-39-29(44)41-40-19-9-17-31(33,34)32(35,36)37/h11-16,20,22,27,40,42-43H,2-10,17-19,21H2,1H3,(H2,38,39,41,44)
• InChIKey: GXCKCBCAKHVSLT-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 115.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea?

The IUPAC name of 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea (CID 152768709) is 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea.

What is the SMILES notation for 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea?

The canonical SMILES for 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC/N=C/NC(=O)NNCCCC(F)(F)C(F)(F)F.

What is the InChIKey of 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea?

The InChIKey is GXCKCBCAKHVSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F5N4O4/c1-30(23-11-13-24(42)14-12-23)21-45-28-20-25(43)15-16-26(28)27(30)10-7-5-3-2-4-6-8-18-38-22-39-29(44)41-40-19-9-17-31(33,34)32(35,36)37/h11-16,20,22,27,40,42-43H,2-10,17-19,21H2,1H3,(H2,38,39,41,44).

What are the key properties of 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea?

1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea has a molecular weight of 642.71 g/mol, XLogP of 7.46, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea is sourced from PubChem (CID 152768709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).