3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol

C48H57NO — CID 142247973

About 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol

3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol (PubChem CID 142247973) has the molecular formula C48H57NO and a molecular weight of 663.99 g/mol. Its IUPAC name is 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol.

Molecular Properties

• Compound Name: 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol
• PubChem CID: 142247973
• Molecular Formula: C48H57NO
• Molecular Weight: 663.99 g/mol
• Exact Mass: 663.44
• IUPAC Name: 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol
• SMILES: C=C(CCC(CCC)(CCCC1CCC(C#CC)(C2=CCCC=C2)CC1)c1ccc(-c2cccc(C#CC)c2)cc1)Nc1cc(C)cc(O)c1
• InChI: InChI=1S/C48H57NO/c1-6-14-40-15-12-17-42(35-40)41-20-22-44(23-21-41)47(27-7-2,30-24-38(5)49-45-33-37(4)34-46(50)36-45)29-13-16-39-25-31-48(28-8-3,32-26-39)43-18-10-9-11-19-43/h10,12,15,17-23,33-36,39,49-50H,5,7,9,11,13,16,24-27,29-32H2,1-4H3
• InChIKey: JVPMQJZCNUIFSF-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.99
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol?

The IUPAC name of 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol (CID 142247973) is 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol.

What is the SMILES notation for 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol?

The canonical SMILES for 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol is C=C(CCC(CCC)(CCCC1CCC(C#CC)(C2=CCCC=C2)CC1)c1ccc(-c2cccc(C#CC)c2)cc1)Nc1cc(C)cc(O)c1.

What is the InChIKey of 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol?

The InChIKey is JVPMQJZCNUIFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57NO/c1-6-14-40-15-12-17-42(35-40)41-20-22-44(23-21-41)47(27-7-2,30-24-38(5)49-45-33-37(4)34-46(50)36-45)29-13-16-39-25-31-48(28-8-3,32-26-39)43-18-10-9-11-19-43/h10,12,15,17-23,33-36,39,49-50H,5,7,9,11,13,16,24-27,29-32H2,1-4H3.

What are the key properties of 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol?

3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol has a molecular weight of 663.99 g/mol, XLogP of 12.83, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol is sourced from PubChem (CID 142247973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).