1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine

C33H40F2NOP — CID 145352242

IUPAC1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine
SMILESCC1CCN(CCCF)C1.Cc1ccc(C2=C(c3ccc(C)cc3P)CCCc3c2ccc(O)c3F)cc1
InChIInChI=1S/C25H24FOP.C8H16FN/c1-15-6-9-17(10-7-15)24-19(18-11-8-16(2)14-23(18)28)4-3-5-21-20(24)12-13-22(27)25(21)26;1-8-3-6-10(7-8)5-2-4-9/h6-14,27H,3-5,28H2,1-2H3;8H,2-7H2,1H3
InChIKeyCVMUAJBDLXCYGF-UHFFFAOYSA-N
MW535.66 g/mol
LogP7.63
Rot. Bonds5

About 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine

1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine (PubChem CID 145352242) has the molecular formula C33H40F2NOP and a molecular weight of 535.66 g/mol. Its IUPAC name is 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine
PubChem CID145352242
Molecular FormulaC33H40F2NOP
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine
SMILESCC1CCN(CCCF)C1.Cc1ccc(C2=C(c3ccc(C)cc3P)CCCc3c2ccc(O)c3F)cc1
InChIInChI=1S/C25H24FOP.C8H16FN/c1-15-6-9-17(10-7-15)24-19(18-11-8-16(2)14-23(18)28)4-3-5-21-20(24)12-13-22(27)25(21)26;1-8-3-6-10(7-8)5-2-4-9/h6-14,27H,3-5,28H2,1-2H3;8H,2-7H2,1H3
InChIKeyCVMUAJBDLXCYGF-UHFFFAOYSA-N
XLogP7.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine?
The IUPAC name of 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine (CID 145352242) is 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine?
The canonical SMILES for 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine is CC1CCN(CCCF)C1.Cc1ccc(C2=C(c3ccc(C)cc3P)CCCc3c2ccc(O)c3F)cc1.
What is the InChIKey of 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine?
The InChIKey is CVMUAJBDLXCYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FOP.C8H16FN/c1-15-6-9-17(10-7-15)24-19(18-11-8-16(2)14-23(18)28)4-3-5-21-20(24)12-13-22(27)25(21)26;1-8-3-6-10(7-8)5-2-4-9/h6-14,27H,3-5,28H2,1-2H3;8H,2-7H2,1H3.
What are the key properties of 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine?
1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine has a molecular weight of 535.66 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(4-methylphenyl)-6-(4-methyl-2-phosphanylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;1-(3-fluoropropyl)-3-methylpyrrolidine is sourced from PubChem (CID 145352242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).