6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde

C33H34F3NO2 — CID 166841678

About 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde

6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde (PubChem CID 166841678) has the molecular formula C33H34F3NO2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde
• PubChem CID: 166841678
• Molecular Formula: C33H34F3NO2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde
• SMILES: CC(F)(F)c1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(C=O)cc3CCC2)cc1
• InChI: InChI=1S/C33H34F3NO2/c1-33(35,36)27-11-7-24(8-12-27)30-5-2-4-26-20-23(22-38)6-15-31(26)32(30)25-9-13-28(14-10-25)39-29-16-19-37(21-29)18-3-17-34/h6-15,20,22,29H,2-5,16-19,21H2,1H3
• InChIKey: IZPBEAPCMGCIBL-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde?

The IUPAC name of 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde (CID 166841678) is 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde.

What is the SMILES notation for 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde?

The canonical SMILES for 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde is CC(F)(F)c1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(C=O)cc3CCC2)cc1.

What is the InChIKey of 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde?

The InChIKey is IZPBEAPCMGCIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO2/c1-33(35,36)27-11-7-24(8-12-27)30-5-2-4-26-20-23(22-38)6-15-31(26)32(30)25-9-13-28(14-10-25)39-29-16-19-37(21-29)18-3-17-34/h6-15,20,22,29H,2-5,16-19,21H2,1H3.

What are the key properties of 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde?

6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde has a molecular weight of 533.63 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,1-difluoroethyl)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbaldehyde is sourced from PubChem (CID 166841678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).