(4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one

C29H33NO4 — CID 11730214

IUPAC(4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2CCCOCc2ccccc2)cc1
InChIInChI=1S/C29H33NO4/c1-32-26-16-14-23(15-17-26)20-30-27(13-8-18-33-21-24-9-4-2-5-10-24)28(19-29(30)31)34-22-25-11-6-3-7-12-25/h2-7,9-12,14-17,27-28H,8,13,18-22H2,1H3/t27-,28+/m1/s1
InChIKeyKICCVCHQAFXUGW-IZLXSDGUSA-N
MW459.59 g/mol
LogP5.38
Rot. Bonds12

About (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one

(4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one (PubChem CID 11730214) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one
PubChem CID11730214
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2CCCOCc2ccccc2)cc1
InChIInChI=1S/C29H33NO4/c1-32-26-16-14-23(15-17-26)20-30-27(13-8-18-33-21-24-9-4-2-5-10-24)28(19-29(30)31)34-22-25-11-6-3-7-12-25/h2-7,9-12,14-17,27-28H,8,13,18-22H2,1H3/t27-,28+/m1/s1
InChIKeyKICCVCHQAFXUGW-IZLXSDGUSA-N
XLogP5.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one (CID 11730214) is (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one is COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2CCCOCc2ccccc2)cc1.
What is the InChIKey of (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The InChIKey is KICCVCHQAFXUGW-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H33NO4/c1-32-26-16-14-23(15-17-26)20-30-27(13-8-18-33-21-24-9-4-2-5-10-24)28(19-29(30)31)34-22-25-11-6-3-7-12-25/h2-7,9-12,14-17,27-28H,8,13,18-22H2,1H3/t27-,28+/m1/s1.
What are the key properties of (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one?
(4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one has a molecular weight of 459.59 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(3-phenylmethoxypropyl)pyrrolidin-2-one is sourced from PubChem (CID 11730214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).