4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde

C23H31ClFNO4 — CID 88905384

IUPAC4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde
SMILESCCCO[C@H]1CC(COC2CCC(C=O)CC2)N(C(=O)Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C23H31ClFNO4/c1-2-9-29-21-12-19(15-30-20-6-3-16(14-27)4-7-20)26(13-21)23(28)11-17-10-18(24)5-8-22(17)25/h5,8,10,14,16,19-21H,2-4,6-7,9,11-13,15H2,1H3/t16?,19?,20?,21-/m0/s1
InChIKeyFOIOFYPHUCTNIT-QHZLYBBVSA-N
MW439.96 g/mol
LogP4.19
Rot. Bonds9

About 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde

4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde (PubChem CID 88905384) has the molecular formula C23H31ClFNO4 and a molecular weight of 439.96 g/mol. Its IUPAC name is 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde
PubChem CID88905384
Molecular FormulaC23H31ClFNO4
Molecular Weight439.96 g/mol
Exact Mass439.19
IUPAC Name4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde
SMILESCCCO[C@H]1CC(COC2CCC(C=O)CC2)N(C(=O)Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C23H31ClFNO4/c1-2-9-29-21-12-19(15-30-20-6-3-16(14-27)4-7-20)26(13-21)23(28)11-17-10-18(24)5-8-22(17)25/h5,8,10,14,16,19-21H,2-4,6-7,9,11-13,15H2,1H3/t16?,19?,20?,21-/m0/s1
InChIKeyFOIOFYPHUCTNIT-QHZLYBBVSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde (CID 88905384) is 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde is CCCO[C@H]1CC(COC2CCC(C=O)CC2)N(C(=O)Cc2cc(Cl)ccc2F)C1.
What is the InChIKey of 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde?
The InChIKey is FOIOFYPHUCTNIT-QHZLYBBVSA-N. The full InChI is InChI=1S/C23H31ClFNO4/c1-2-9-29-21-12-19(15-30-20-6-3-16(14-27)4-7-20)26(13-21)23(28)11-17-10-18(24)5-8-22(17)25/h5,8,10,14,16,19-21H,2-4,6-7,9,11-13,15H2,1H3/t16?,19?,20?,21-/m0/s1.
What are the key properties of 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde?
4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde has a molecular weight of 439.96 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-1-[2-(5-chloro-2-fluorophenyl)acetyl]-4-propoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 88905384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).