(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one

C28H23NO3 — CID 6177574

IUPAC(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C28H23NO3/c30-26(25-12-7-17-29-19-25)15-13-22-14-16-27(31-20-23-8-3-1-4-9-23)28(18-22)32-21-24-10-5-2-6-11-24/h1-19H,20-21H2/b15-13+
InChIKeyPRXSRLFOGKVXEF-FYWRMAATSA-N
MW421.50 g/mol
LogP6.14
Rot. Bonds9

About (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one

(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 6177574) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
PubChem CID6177574
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C28H23NO3/c30-26(25-12-7-17-29-19-25)15-13-22-14-16-27(31-20-23-8-3-1-4-9-23)28(18-22)32-21-24-10-5-2-6-11-24/h1-19H,20-21H2/b15-13+
InChIKeyPRXSRLFOGKVXEF-FYWRMAATSA-N
XLogP6.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946
6-(4-((Benzylamino)methyl)phenoxy)nicotinamide
CID 44434949
Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
CID 718402
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
ST51003480
CID 5336233
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6905925
6-(4-Methylphenoxy)nicotinaldehyde
CID 2764054
1-(3,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5468167
3-Benzo(1,3)dioxol-5-YL-1-pyridin-3-YL-propenone
CID 5717399
3-(3,4-Dimethoxyphenyl)-1-(3-pyridinyl)-2-propen-1-one
CID 5717404

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one (CID 6177574) is (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1cccnc1.
What is the InChIKey of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is PRXSRLFOGKVXEF-FYWRMAATSA-N. The full InChI is InChI=1S/C28H23NO3/c30-26(25-12-7-17-29-19-25)15-13-22-14-16-27(31-20-23-8-3-1-4-9-23)28(18-22)32-21-24-10-5-2-6-11-24/h1-19H,20-21H2/b15-13+.
What are the key properties of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 421.50 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 6177574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).