ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate

C34H29NO3 — CID 177407711

IUPACethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\C1=C[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C34H29NO3/c1-2-38-32(36)24-23-30-25-31(26-15-7-3-8-16-26)34(27-17-9-4-10-18-27,28-19-11-5-12-20-28)33(37)35(30)29-21-13-6-14-22-29/h3-25,31H,2H2,1H3/b24-23-/t31-/m0/s1
InChIKeyHVCMHYXTQUNPTG-YDGFMLSUSA-N
MW499.61 g/mol
LogP6.81
Rot. Bonds7

About ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate

ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate (PubChem CID 177407711) has the molecular formula C34H29NO3 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate
PubChem CID177407711
Molecular FormulaC34H29NO3
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Nameethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\C1=C[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C34H29NO3/c1-2-38-32(36)24-23-30-25-31(26-15-7-3-8-16-26)34(27-17-9-4-10-18-27,28-19-11-5-12-20-28)33(37)35(30)29-21-13-6-14-22-29/h3-25,31H,2H2,1H3/b24-23-/t31-/m0/s1
InChIKeyHVCMHYXTQUNPTG-YDGFMLSUSA-N
XLogP6.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate (CID 177407711) is ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C\C1=C[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate?
The InChIKey is HVCMHYXTQUNPTG-YDGFMLSUSA-N. The full InChI is InChI=1S/C34H29NO3/c1-2-38-32(36)24-23-30-25-31(26-15-7-3-8-16-26)34(27-17-9-4-10-18-27,28-19-11-5-12-20-28)33(37)35(30)29-21-13-6-14-22-29/h3-25,31H,2H2,1H3/b24-23-/t31-/m0/s1.
What are the key properties of ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate?
ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate has a molecular weight of 499.61 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 177407711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).