6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde

C31H28FNO3 — CID 20762456

IUPAC6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(CO)cc4c(F)cc(C=O)cc4c3C2)cc1
InChIInChI=1S/C31H28FNO3/c1-33(2)24-8-4-22(5-9-24)31(23-6-10-25(36-3)11-7-23)13-12-26-21(19-35)16-28-27(29(26)17-31)14-20(18-34)15-30(28)32/h4-16,18,35H,17,19H2,1-3H3
InChIKeyQPLCLBWGECKGKF-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.91
Rot. Bonds6

About 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde

6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde (PubChem CID 20762456) has the molecular formula C31H28FNO3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde
PubChem CID20762456
Molecular FormulaC31H28FNO3
Molecular Weight481.57 g/mol
Exact Mass481.21
IUPAC Name6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(CO)cc4c(F)cc(C=O)cc4c3C2)cc1
InChIInChI=1S/C31H28FNO3/c1-33(2)24-8-4-22(5-9-24)31(23-6-10-25(36-3)11-7-23)13-12-26-21(19-35)16-28-27(29(26)17-31)14-20(18-34)15-30(28)32/h4-16,18,35H,17,19H2,1-3H3
InChIKeyQPLCLBWGECKGKF-UHFFFAOYSA-N
XLogP5.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde (CID 20762456) is 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde is COc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(CO)cc4c(F)cc(C=O)cc4c3C2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde?
The InChIKey is QPLCLBWGECKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO3/c1-33(2)24-8-4-22(5-9-24)31(23-6-10-25(36-3)11-7-23)13-12-26-21(19-35)16-28-27(29(26)17-31)14-20(18-34)15-30(28)32/h4-16,18,35H,17,19H2,1-3H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde?
6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde has a molecular weight of 481.57 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde is sourced from PubChem (CID 20762456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).