N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide

C34H36ClFN2O3 — CID 170285918

About N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide

N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide (PubChem CID 170285918) has the molecular formula C34H36ClFN2O3 and a molecular weight of 575.12 g/mol. Its IUPAC name is N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide
• PubChem CID: 170285918
• Molecular Formula: C34H36ClFN2O3
• Molecular Weight: 575.12 g/mol
• Exact Mass: 574.24
• IUPAC Name: N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1ccc2c(c1)CCCC(c1ccc(Cl)cc1O)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C1CC1
• InChI: InChI=1S/C34H36ClFN2O3/c35-25-9-13-30(32(39)20-25)31-4-1-3-24-19-26(37-34(40)23-5-6-23)10-14-29(24)33(31)22-7-11-27(12-8-22)41-28-15-18-38(21-28)17-2-16-36/h7-14,19-20,23,28,39H,1-6,15-18,21H2,(H,37,40)
• InChIKey: PXUJLDQCSKKCFM-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
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 N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide (CID 170285918) is N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide is O=C(Nc1ccc2c(c1)CCCC(c1ccc(Cl)cc1O)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C1CC1.

What is the InChIKey of N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide?

The InChIKey is PXUJLDQCSKKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN2O3/c35-25-9-13-30(32(39)20-25)31-4-1-3-24-19-26(37-34(40)23-5-6-23)10-14-29(24)33(31)22-7-11-27(12-8-22)41-28-15-18-38(21-28)17-2-16-36/h7-14,19-20,23,28,39H,1-6,15-18,21H2,(H,37,40).

What are the key properties of N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide?

N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide has a molecular weight of 575.12 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170285918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).