N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide

C34H31NO3 — CID 139602191

About N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide

N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 139602191) has the molecular formula C34H31NO3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide
• PubChem CID: 139602191
• Molecular Formula: C34H31NO3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide
• SMILES: C[C@H](NC(=O)Cc1cccc(C(=O)C=Cc2ccc(OCC=Cc3ccccc3)cc2)c1)c1ccccc1
• InChI: InChI=1S/C34H31NO3/c1-26(30-14-6-3-7-15-30)35-34(37)25-29-12-8-16-31(24-29)33(36)22-19-28-17-20-32(21-18-28)38-23-9-13-27-10-4-2-5-11-27/h2-22,24,26H,23,25H2,1H3,(H,35,37)/t26-/m0/s1
• InChIKey: SELZOSKYQWUIRR-SANMLTNESA-N
• XLogP: 7.09
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide?

The IUPAC name of N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide (CID 139602191) is N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide is C[C@H](NC(=O)Cc1cccc(C(=O)C=Cc2ccc(OCC=Cc3ccccc3)cc2)c1)c1ccccc1.

What is the InChIKey of N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide?

The InChIKey is SELZOSKYQWUIRR-SANMLTNESA-N. The full InChI is InChI=1S/C34H31NO3/c1-26(30-14-6-3-7-15-30)35-34(37)25-29-12-8-16-31(24-29)33(36)22-19-28-17-20-32(21-18-28)38-23-9-13-27-10-4-2-5-11-27/h2-22,24,26H,23,25H2,1H3,(H,35,37)/t26-/m0/s1.

What are the key properties of N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide?

N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 501.63 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 139602191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).