1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol

C41H47Cl2N3O2 — CID 145363761

About 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol

1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol (PubChem CID 145363761) has the molecular formula C41H47Cl2N3O2 and a molecular weight of 684.75 g/mol. Its IUPAC name is 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol.

Molecular Properties

• Compound Name: 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol
• PubChem CID: 145363761
• Molecular Formula: C41H47Cl2N3O2
• Molecular Weight: 684.75 g/mol
• Exact Mass: 683.30
• IUPAC Name: 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol
• SMILES: C=C(O)c1ccc2c(c1)C(/C=C(\CCCOc1cc(C)c(Cl)c(C)c1)c1ccc(Cl)c(-c3c(C)nn(C)c3C)c1NC(C)C)=CC(C)C2
• InChI: InChI=1S/C41H47Cl2N3O2/c1-23(2)44-41-35(14-15-37(42)39(41)38-27(6)45-46(9)28(38)7)31(11-10-16-48-34-19-25(4)40(43)26(5)20-34)21-33-18-24(3)17-32-13-12-30(29(8)47)22-36(32)33/h12-15,18-24,44,47H,8,10-11,16-17H2,1-7,9H3/b31-21+
• InChIKey: PENVSEVGSHAJMV-NJZRLIGZSA-N
• XLogP: 11.49
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol?

The IUPAC name of 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol (CID 145363761) is 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol.

What is the SMILES notation for 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol?

The canonical SMILES for 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol is C=C(O)c1ccc2c(c1)C(/C=C(\CCCOc1cc(C)c(Cl)c(C)c1)c1ccc(Cl)c(-c3c(C)nn(C)c3C)c1NC(C)C)=CC(C)C2.

What is the InChIKey of 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol?

The InChIKey is PENVSEVGSHAJMV-NJZRLIGZSA-N. The full InChI is InChI=1S/C41H47Cl2N3O2/c1-23(2)44-41-35(14-15-37(42)39(41)38-27(6)45-46(9)28(38)7)31(11-10-16-48-34-19-25(4)40(43)26(5)20-34)21-33-18-24(3)17-32-13-12-30(29(8)47)22-36(32)33/h12-15,18-24,44,47H,8,10-11,16-17H2,1-7,9H3/b31-21+.

What are the key properties of 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol?

1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol has a molecular weight of 684.75 g/mol, XLogP of 11.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol is sourced from PubChem (CID 145363761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).