4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol

C30H31ClFNO3 — CID 134521144

About 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol

4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134521144) has the molecular formula C30H31ClFNO3 and a molecular weight of 508.03 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol.

Molecular Properties

• Compound Name: 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
• PubChem CID: 134521144
• Molecular Formula: C30H31ClFNO3
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
• SMILES: Cc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3OCC2)ccc1Cl
• InChI: InChI=1S/C30H31ClFNO3/c1-20-17-22(5-10-28(20)31)26-12-16-35-29-18-23(34)6-9-27(29)30(26)21-3-7-24(8-4-21)36-25-11-15-33(19-25)14-2-13-32/h3-10,17-18,25,34H,2,11-16,19H2,1H3/t25-/m0/s1
• InChIKey: LLGHKFAKKJKRHA-VWLOTQADSA-N
• XLogP: 6.91
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
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 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

The IUPAC name of 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol (CID 134521144) is 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol.

What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

The canonical SMILES for 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol is Cc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3OCC2)ccc1Cl.

What is the InChIKey of 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

The InChIKey is LLGHKFAKKJKRHA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31ClFNO3/c1-20-17-22(5-10-28(20)31)26-12-16-35-29-18-23(34)6-9-27(29)30(26)21-3-7-24(8-4-21)36-25-11-15-33(19-25)14-2-13-32/h3-10,17-18,25,34H,2,11-16,19H2,1H3/t25-/m0/s1.

What are the key properties of 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?

4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol has a molecular weight of 508.03 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134521144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).