2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide

C31H30N2O3 — CID 89182495

IUPAC2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide
SMILESCc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1C(C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C31H30N2O3/c1-20(30(35)32-21(2)23-7-5-4-6-8-23)28-22(3)33-36-29(28)26-11-9-24(10-12-26)25-13-15-27(16-14-25)31(19-34)17-18-31/h4-16,19-21H,17-18H2,1-3H3,(H,32,35)
InChIKeyZNMWWCDBYLXELG-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.53
Rot. Bonds8

About 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide

2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide (PubChem CID 89182495) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide
PubChem CID89182495
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide
SMILESCc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1C(C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C31H30N2O3/c1-20(30(35)32-21(2)23-7-5-4-6-8-23)28-22(3)33-36-29(28)26-11-9-24(10-12-26)25-13-15-27(16-14-25)31(19-34)17-18-31/h4-16,19-21H,17-18H2,1-3H3,(H,32,35)
InChIKeyZNMWWCDBYLXELG-UHFFFAOYSA-N
XLogP6.53
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide (CID 89182495) is 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide is Cc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1C(C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide?
The InChIKey is ZNMWWCDBYLXELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-20(30(35)32-21(2)23-7-5-4-6-8-23)28-22(3)33-36-29(28)26-11-9-24(10-12-26)25-13-15-27(16-14-25)31(19-34)17-18-31/h4-16,19-21H,17-18H2,1-3H3,(H,32,35).
What are the key properties of 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide?
2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide has a molecular weight of 478.59 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 89182495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).