N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide

C27H32Cl2N2O3 — CID 58952123

About N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide

N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide (PubChem CID 58952123) has the molecular formula C27H32Cl2N2O3 and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide
• PubChem CID: 58952123
• Molecular Formula: C27H32Cl2N2O3
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide
• SMILES: CCC(=O)NCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C27H32Cl2N2O3/c1-4-23(32)30-13-14-34-19-9-10-20(22(29)15-19)21-11-12-27(3)25(16(2)31-26(27)33)24(21)17-5-7-18(28)8-6-17/h5-10,15-16,21,24-25H,4,11-14H2,1-3H3,(H,30,32)(H,31,33)/t16-,21+,24+,25+,27-/m1/s1
• InChIKey: TVQOGBBAISSNDN-SKONIMJHSA-N
• XLogP: 5.70
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide?

The IUPAC name of N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide (CID 58952123) is N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide.

What is the SMILES notation for N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide?

The canonical SMILES for N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide is CCC(=O)NCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide?

The InChIKey is TVQOGBBAISSNDN-SKONIMJHSA-N. The full InChI is InChI=1S/C27H32Cl2N2O3/c1-4-23(32)30-13-14-34-19-9-10-20(22(29)15-19)21-11-12-27(3)25(16(2)31-26(27)33)24(21)17-5-7-18(28)8-6-17/h5-10,15-16,21,24-25H,4,11-14H2,1-3H3,(H,30,32)(H,31,33)/t16-,21+,24+,25+,27-/m1/s1.

What are the key properties of N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide?

N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide has a molecular weight of 503.47 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenoxy]ethyl]propanamide is sourced from PubChem (CID 58952123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).