1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde

C28H28FNO3 — CID 170707029

About 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170707029) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 170707029
• Molecular Formula: C28H28FNO3
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: Cc1cc(F)cc([C@H]2OCc3cc(O)ccc3[C@H]2c2ccc(N3CCC(C=O)CC3)cc2)c1
• InChI: InChI=1S/C28H28FNO3/c1-18-12-21(14-23(29)13-18)28-27(26-7-6-25(32)15-22(26)17-33-28)20-2-4-24(5-3-20)30-10-8-19(16-31)9-11-30/h2-7,12-16,19,27-28,32H,8-11,17H2,1H3/t27-,28-/m1/s1
• InChIKey: GQTMZJWGBICCOB-VSGBNLITSA-N
• XLogP: 5.66
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?

The IUPAC name of 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde (CID 170707029) is 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde.

What is the SMILES notation for 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?

The canonical SMILES for 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde is Cc1cc(F)cc([C@H]2OCc3cc(O)ccc3[C@H]2c2ccc(N3CCC(C=O)CC3)cc2)c1.

What is the InChIKey of 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?

The InChIKey is GQTMZJWGBICCOB-VSGBNLITSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-18-12-21(14-23(29)13-18)28-27(26-7-6-25(32)15-22(26)17-33-28)20-2-4-24(5-3-20)30-10-8-19(16-31)9-11-30/h2-7,12-16,19,27-28,32H,8-11,17H2,1H3/t27-,28-/m1/s1.

What are the key properties of 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde?

1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 445.53 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S,4R)-3-(3-fluoro-5-methylphenyl)-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170707029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).