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

C34H31NO3 — CID 139602191

IUPACN-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESC[C@H](NC(=O)Cc1cccc(C(=O)C=Cc2ccc(OCC=Cc3ccccc3)cc2)c1)c1ccccc1
InChIInChI=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
InChIKeySELZOSKYQWUIRR-SANMLTNESA-N
MW501.63 g/mol
LogP7.09
Rot. Bonds11

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 NameN-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide
PubChem CID139602191
Molecular FormulaC34H31NO3
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC NameN-[(1S)-1-phenylethyl]-2-[3-[3-[4-(3-phenylprop-2-enoxy)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESC[C@H](NC(=O)Cc1cccc(C(=O)C=Cc2ccc(OCC=Cc3ccccc3)cc2)c1)c1ccccc1
InChIInChI=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
InChIKeySELZOSKYQWUIRR-SANMLTNESA-N
XLogP7.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).