(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde

C26H24ClNO3 — CID 155921790

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H24ClNO3/c27-24-9-5-4-8-23(24)25-15-12-21(18-29)28(25)26(30)20-10-13-22(14-11-20)31-17-16-19-6-2-1-3-7-19/h1-11,13-14,18,21,25H,12,15-17H2/t21-,25+/m0/s1
InChIKeyKJEADKYPQRSHKR-SQJMNOBHSA-N
MW433.94 g/mol
LogP5.51
Rot. Bonds7

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde (PubChem CID 155921790) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde
PubChem CID155921790
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H24ClNO3/c27-24-9-5-4-8-23(24)25-15-12-21(18-29)28(25)26(30)20-10-13-22(14-11-20)31-17-16-19-6-2-1-3-7-19/h1-11,13-14,18,21,25H,12,15-17H2/t21-,25+/m0/s1
InChIKeyKJEADKYPQRSHKR-SQJMNOBHSA-N
XLogP5.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde (CID 155921790) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is KJEADKYPQRSHKR-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H24ClNO3/c27-24-9-5-4-8-23(24)25-15-12-21(18-29)28(25)26(30)20-10-13-22(14-11-20)31-17-16-19-6-2-1-3-7-19/h1-11,13-14,18,21,25H,12,15-17H2/t21-,25+/m0/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 433.94 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylethoxy)benzoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 155921790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).