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

C33H32Cl2FNO2 — CID 163262918

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

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262918) has the molecular formula C33H32Cl2FNO2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262918
• Molecular Formula: C33H32Cl2FNO2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 563.18
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1cc(C2=C(c3ccc(Cl)cc3Cl)CCCc3cc(C(=O)O)ccc32)cc(C)c1C=C1CN(CCCF)C1
• InChI: InChI=1S/C33H32Cl2FNO2/c1-20-13-25(14-21(2)30(20)15-22-18-37(19-22)12-4-11-36)32-27-9-7-24(33(38)39)16-23(27)5-3-6-29(32)28-10-8-26(34)17-31(28)35/h7-10,13-17H,3-6,11-12,18-19H2,1-2H3,(H,38,39)
• InChIKey: LCVJXYKABFLJAJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262918) is 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(C2=C(c3ccc(Cl)cc3Cl)CCCc3cc(C(=O)O)ccc32)cc(C)c1C=C1CN(CCCF)C1.

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

The InChIKey is LCVJXYKABFLJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2FNO2/c1-20-13-25(14-21(2)30(20)15-22-18-37(19-22)12-4-11-36)32-27-9-7-24(33(38)39)16-23(27)5-3-6-29(32)28-10-8-26(34)17-31(28)35/h7-10,13-17H,3-6,11-12,18-19H2,1-2H3,(H,38,39).

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

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 564.53 g/mol, XLogP of 8.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3,5-dimethylphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).