3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C₃₂H₂₉Cl₂FN₂O₂ — CID 163262771

About 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262771) has the molecular formula C₃₂H₂₉Cl₂FN₂O₂ and a molecular weight of 563.50 g/mol. Its IUPAC name is 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262771
• Molecular Formula: C₃₂H₂₉Cl₂FN₂O₂
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: N#Cc1cc2c(cc1C(=O)O)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C32H29Cl2FN2O2/c33-25-9-10-26(30(34)16-25)27-4-1-3-23-14-29(32(38)39)24(17-36)15-28(23)31(27)22-7-5-20(6-8-22)13-21-18-37(19-21)12-2-11-35/h5-10,14-16,21H,1-4,11-13,18-19H2,(H,38,39)
• InChIKey: WPPYXMNPMYGMPH-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262771) is 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is N#Cc1cc2c(cc1C(=O)O)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is WPPYXMNPMYGMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2FN2O2/c33-25-9-10-26(30(34)16-25)27-4-1-3-23-14-29(32(38)39)24(17-36)15-28(23)31(27)22-7-5-20(6-8-22)13-21-18-37(19-21)12-2-11-35/h5-10,14-16,21H,1-4,11-13,18-19H2,(H,38,39).

What are the key properties of 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 563.50 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163262771 — identifiers, structure, computed properties (public domain)

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