(4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

C30H30Cl2N2O4 — CID 23920246

About (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one

(4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (PubChem CID 23920246) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.

Molecular Properties

• Compound Name: (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
• PubChem CID: 23920246
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
• SMILES: CCCN1Cc2ccccc2C[C@]2(N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C30H30Cl2N2O4/c1-2-14-34-19-22-7-4-3-6-21(22)18-30(29(34)36)27(25-13-10-23(31)17-26(25)32)38-28(33-30)20-8-11-24(12-9-20)37-16-5-15-35/h3-4,6-13,17,27,35H,2,5,14-16,18-19H2,1H3/t27-,30-/m1/s1
• InChIKey: KCLLEIGABAZLSR-POURPWNDSA-N
• XLogP: 6.01
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?

The IUPAC name of (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one (CID 23920246) is (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one.

What is the SMILES notation for (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?

The canonical SMILES for (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is CCCN1Cc2ccccc2C[C@]2(N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)C1=O.

What is the InChIKey of (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?

The InChIKey is KCLLEIGABAZLSR-POURPWNDSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-2-14-34-19-22-7-4-3-6-21(22)18-30(29(34)36)27(25-13-10-23(31)17-26(25)32)38-28(33-30)20-8-11-24(12-9-20)37-16-5-15-35/h3-4,6-13,17,27,35H,2,5,14-16,18-19H2,1H3/t27-,30-/m1/s1.

What are the key properties of (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one?

(4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one has a molecular weight of 553.49 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5'R)-5'-(2,4-dichlorophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]-2-propylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one is sourced from PubChem (CID 23920246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).