methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate

C35H32FNO4 — CID 20762457

IUPACmethyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
SMILESCOC(=O)c1c2c(c3cc(C=O)cc(F)c3c1C)CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)C=C2
InChIInChI=1S/C35H32FNO4/c1-22-32-29(18-23(21-38)19-31(32)36)30-20-35(25-8-12-27(40-2)13-9-25,15-14-28(30)33(22)34(39)41-3)24-6-10-26(11-7-24)37-16-4-5-17-37/h6-15,18-19,21H,4-5,16-17,20H2,1-3H3
InChIKeyNIOKWTUIZQBOAE-UHFFFAOYSA-N
MW549.64 g/mol
LogP7.05
Rot. Bonds6

About methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate

methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate (PubChem CID 20762457) has the molecular formula C35H32FNO4 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
PubChem CID20762457
Molecular FormulaC35H32FNO4
Molecular Weight549.64 g/mol
Exact Mass549.23
IUPAC Namemethyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
SMILESCOC(=O)c1c2c(c3cc(C=O)cc(F)c3c1C)CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)C=C2
InChIInChI=1S/C35H32FNO4/c1-22-32-29(18-23(21-38)19-31(32)36)30-20-35(25-8-12-27(40-2)13-9-25,15-14-28(30)33(22)34(39)41-3)24-6-10-26(11-7-24)37-16-4-5-17-37/h6-15,18-19,21H,4-5,16-17,20H2,1-3H3
InChIKeyNIOKWTUIZQBOAE-UHFFFAOYSA-N
XLogP7.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.05
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'}

Analyze methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 53301442
CID 53301442
CID 57403083
CID 57403083
CID 145965362
CID 145965362
CID 66671779
CID 66671779
CID 129822730
CID 129822730
CID 46239422
CID 46239422
CID 20762454
CID 20762454
CID 20762455
CID 20762455
CID 20762456
CID 20762456
CID 20762458
CID 20762458
CID 22340328
CID 22340328
CID 22340414
CID 22340414

Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
The IUPAC name of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate (CID 20762457) is methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate.
What is the SMILES notation for methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
The canonical SMILES for methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate is COC(=O)c1c2c(c3cc(C=O)cc(F)c3c1C)CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)C=C2.
What is the InChIKey of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
The InChIKey is NIOKWTUIZQBOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO4/c1-22-32-29(18-23(21-38)19-31(32)36)30-20-35(25-8-12-27(40-2)13-9-25,15-14-28(30)33(22)34(39)41-3)24-6-10-26(11-7-24)37-16-4-5-17-37/h6-15,18-19,21H,4-5,16-17,20H2,1-3H3.
What are the key properties of methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate?
methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate has a molecular weight of 549.64 g/mol, XLogP of 7.05, 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)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate is sourced from PubChem (CID 20762457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).