3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide

C34H26N2O2 — CID 44522376

IUPAC3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc(C#CC=Cc2ccc(NC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C34H26N2O2/c37-33(25-19-27-9-3-1-4-10-27)35-31-21-15-29(16-22-31)13-7-8-14-30-17-23-32(24-18-30)36-34(38)26-20-28-11-5-2-6-12-28/h1-7,9-13,15-26H,(H,35,37)(H,36,38)
InChIKeyWNTYXXZLIIDFEJ-UHFFFAOYSA-N
MW494.59 g/mol
LogP7.06
Rot. Bonds7

About 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide

3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide (PubChem CID 44522376) has the molecular formula C34H26N2O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide
PubChem CID44522376
Molecular FormulaC34H26N2O2
Molecular Weight494.59 g/mol
Exact Mass494.20
IUPAC Name3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc(C#CC=Cc2ccc(NC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C34H26N2O2/c37-33(25-19-27-9-3-1-4-10-27)35-31-21-15-29(16-22-31)13-7-8-14-30-17-23-32(24-18-30)36-34(38)26-20-28-11-5-2-6-12-28/h1-7,9-13,15-26H,(H,35,37)(H,36,38)
InChIKeyWNTYXXZLIIDFEJ-UHFFFAOYSA-N
XLogP7.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide (CID 44522376) is 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide is O=C(C=Cc1ccccc1)Nc1ccc(C#CC=Cc2ccc(NC(=O)C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide?
The InChIKey is WNTYXXZLIIDFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O2/c37-33(25-19-27-9-3-1-4-10-27)35-31-21-15-29(16-22-31)13-7-8-14-30-17-23-32(24-18-30)36-34(38)26-20-28-11-5-2-6-12-28/h1-7,9-13,15-26H,(H,35,37)(H,36,38).
What are the key properties of 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide?
3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide has a molecular weight of 494.59 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[4-[4-[4-(3-phenylprop-2-enoylamino)phenyl]but-1-en-3-ynyl]phenyl]prop-2-enamide is sourced from PubChem (CID 44522376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).