1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline

C37H32FNO3 — CID 23228086

About 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline

1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline (PubChem CID 23228086) has the molecular formula C37H32FNO3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline
• PubChem CID: 23228086
• Molecular Formula: C37H32FNO3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline
• SMILES: COCc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCCc5ccccc54)c4ccccc34)O2)cc1
• InChI: InChI=1S/C37H32FNO3/c1-40-24-25-13-15-27(16-14-25)37(28-17-18-35(41-2)32(38)22-28)20-19-31-29-10-4-5-11-30(29)34(23-36(31)42-37)39-21-7-9-26-8-3-6-12-33(26)39/h3-6,8,10-20,22-23H,7,9,21,24H2,1-2H3
• InChIKey: SMIHPTWYNFGSCE-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?

The IUPAC name of 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline (CID 23228086) is 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?

The canonical SMILES for 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline is COCc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCCc5ccccc54)c4ccccc34)O2)cc1.

What is the InChIKey of 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?

The InChIKey is SMIHPTWYNFGSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FNO3/c1-40-24-25-13-15-27(16-14-25)37(28-17-18-35(41-2)32(38)22-28)20-19-31-29-10-4-5-11-30(29)34(23-36(31)42-37)39-21-7-9-26-8-3-6-12-33(26)39/h3-6,8,10-20,22-23H,7,9,21,24H2,1-2H3.

What are the key properties of 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?

1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 557.66 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-fluoro-4-methoxyphenyl)-3-[4-(methoxymethyl)phenyl]benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 23228086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).