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

C32H32Cl2FNO3 — CID 130232942

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

methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 130232942) has the molecular formula C32H32Cl2FNO3 and a molecular weight of 568.52 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 130232942
• Molecular Formula: C32H32Cl2FNO3
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.17
• IUPAC Name: methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C32H32Cl2FNO3/c1-38-32(37)23-8-12-27-22(18-23)4-2-5-29(28-13-9-24(33)19-30(28)34)31(27)21-6-10-25(11-7-21)39-26-14-17-36(20-26)16-3-15-35/h6-13,18-19,26H,2-5,14-17,20H2,1H3
• InChIKey: PAFURZJCCMSKNY-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 130232942) is methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

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

The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is PAFURZJCCMSKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2FNO3/c1-38-32(37)23-8-12-27-22(18-23)4-2-5-29(28-13-9-24(33)19-30(28)34)31(27)21-6-10-25(11-7-21)39-26-14-17-36(20-26)16-3-15-35/h6-13,18-19,26H,2-5,14-17,20H2,1H3.

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

methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 568.52 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 130232942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).