[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol

C33H32FNO3 — CID 20762454

IUPAC[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)cc4c(F)cc(OC)cc4c3C2)cc1
InChIInChI=1S/C33H32FNO3/c1-37-26-11-7-24(8-12-26)33(23-5-9-25(10-6-23)35-15-3-4-16-35)14-13-28-22(21-36)17-30-29(31(28)20-33)18-27(38-2)19-32(30)34/h5-14,17-19,36H,3-4,15-16,20-21H2,1-2H3
InChIKeyDIQHMMULWOWXIU-UHFFFAOYSA-N
MW509.62 g/mol
LogP6.64
Rot. Bonds6

About [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol

[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol (PubChem CID 20762454) has the molecular formula C33H32FNO3 and a molecular weight of 509.62 g/mol. Its IUPAC name is [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol.

Molecular Properties

Compound Name[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol
PubChem CID20762454
Molecular FormulaC33H32FNO3
Molecular Weight509.62 g/mol
Exact Mass509.24
IUPAC Name[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)cc4c(F)cc(OC)cc4c3C2)cc1
InChIInChI=1S/C33H32FNO3/c1-37-26-11-7-24(8-12-26)33(23-5-9-25(10-6-23)35-15-3-4-16-35)14-13-28-22(21-36)17-30-29(31(28)20-33)18-27(38-2)19-32(30)34/h5-14,17-19,36H,3-4,15-16,20-21H2,1-2H3
InChIKeyDIQHMMULWOWXIU-UHFFFAOYSA-N
XLogP6.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol?
The IUPAC name of [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol (CID 20762454) is [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol.
What is the SMILES notation for [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol?
The canonical SMILES for [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol is COc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)cc4c(F)cc(OC)cc4c3C2)cc1.
What is the InChIKey of [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol?
The InChIKey is DIQHMMULWOWXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO3/c1-37-26-11-7-24(8-12-26)33(23-5-9-25(10-6-23)35-15-3-4-16-35)14-13-28-22(21-36)17-30-29(31(28)20-33)18-27(38-2)19-32(30)34/h5-14,17-19,36H,3-4,15-16,20-21H2,1-2H3.
What are the key properties of [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol?
[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol has a molecular weight of 509.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol is sourced from PubChem (CID 20762454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).