methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C33H32Cl2FNO2 — CID 169239659

About methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 169239659) has the molecular formula C33H32Cl2FNO2 and a molecular weight of 564.53 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 169239659
• Molecular Formula: C33H32Cl2FNO2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 563.18
• IUPAC Name: methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1
• InChI: InChI=1S/C33H32Cl2FNO2/c1-39-33(38)26-10-12-28-25(19-26)4-2-5-30(29-13-11-27(34)20-31(29)35)32(28)24-8-6-22(7-9-24)18-23-14-17-37(21-23)16-3-15-36/h6-13,18-20H,2-5,14-17,21H2,1H3/b23-18-
• InChIKey: XPNAWJFLKIDWAR-NKFKGCMQSA-N
• XLogP: 8.52
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
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 methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 169239659) is methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1.

What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is XPNAWJFLKIDWAR-NKFKGCMQSA-N. The full InChI is InChI=1S/C33H32Cl2FNO2/c1-39-33(38)26-10-12-28-25(19-26)4-2-5-30(29-13-11-27(34)20-31(29)35)32(28)24-8-6-22(7-9-24)18-23-14-17-37(21-23)16-3-15-36/h6-13,18-20H,2-5,14-17,21H2,1H3/b23-18-.

What are the key properties of methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 564.53 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 169239659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).