methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate

C34H30FNO4 — CID 20762458

IUPACmethyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2c(F)cc(C=O)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)C2
InChIInChI=1S/C34H30FNO4/c1-39-26-11-7-24(8-12-26)34(23-5-9-25(10-6-23)36-15-3-4-16-36)14-13-27-30(33(38)40-2)19-29-28(31(27)20-34)17-22(21-37)18-32(29)35/h5-14,17-19,21H,3-4,15-16,20H2,1-2H3
InChIKeyQUXPAGFNVQEMOB-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.74
Rot. Bonds6

About methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate

methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate (PubChem CID 20762458) has the molecular formula C34H30FNO4 and a molecular weight of 535.62 g/mol. Its IUPAC name is methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
PubChem CID20762458
Molecular FormulaC34H30FNO4
Molecular Weight535.62 g/mol
Exact Mass535.22
IUPAC Namemethyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2c(F)cc(C=O)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)C2
InChIInChI=1S/C34H30FNO4/c1-39-26-11-7-24(8-12-26)34(23-5-9-25(10-6-23)36-15-3-4-16-36)14-13-27-30(33(38)40-2)19-29-28(31(27)20-34)17-22(21-37)18-32(29)35/h5-14,17-19,21H,3-4,15-16,20H2,1-2H3
InChIKeyQUXPAGFNVQEMOB-UHFFFAOYSA-N
XLogP6.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
The IUPAC name of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate (CID 20762458) is methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate.
What is the SMILES notation for methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
The canonical SMILES for methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate is COC(=O)c1cc2c(F)cc(C=O)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)C2.
What is the InChIKey of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
The InChIKey is QUXPAGFNVQEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FNO4/c1-39-26-11-7-24(8-12-26)34(23-5-9-25(10-6-23)36-15-3-4-16-36)14-13-27-30(33(38)40-2)19-29-28(31(27)20-34)17-22(21-37)18-32(29)35/h5-14,17-19,21H,3-4,15-16,20H2,1-2H3.
What are the key properties of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate is sourced from PubChem (CID 20762458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).