[(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate

C29H21NO3 — CID 45113798

IUPAC[(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C29H21NO3/c1-18(31)33-28-27(20-10-3-2-4-11-20)30(29(28)32)26-17-25-21-12-6-5-9-19(21)15-16-23(25)22-13-7-8-14-24(22)26/h2-17,27-28H,1H3/t27-,28-/m0/s1
InChIKeyODHJRSPLOFJCKF-NSOVKSMOSA-N
MW431.49 g/mol
LogP6.17
Rot. Bonds3

About [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate

[(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate (PubChem CID 45113798) has the molecular formula C29H21NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate
PubChem CID45113798
Molecular FormulaC29H21NO3
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Name[(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C29H21NO3/c1-18(31)33-28-27(20-10-3-2-4-11-20)30(29(28)32)26-17-25-21-12-6-5-9-19(21)15-16-23(25)22-13-7-8-14-24(22)26/h2-17,27-28H,1H3/t27-,28-/m0/s1
InChIKeyODHJRSPLOFJCKF-NSOVKSMOSA-N
XLogP6.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate (CID 45113798) is [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate?
The InChIKey is ODHJRSPLOFJCKF-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H21NO3/c1-18(31)33-28-27(20-10-3-2-4-11-20)30(29(28)32)26-17-25-21-12-6-5-9-19(21)15-16-23(25)22-13-7-8-14-24(22)26/h2-17,27-28H,1H3/t27-,28-/m0/s1.
What are the key properties of [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate?
[(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate has a molecular weight of 431.49 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-chrysen-6-yl-2-oxo-4-phenylazetidin-3-yl] acetate is sourced from PubChem (CID 45113798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).