4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile

C24H24N2O4 — CID 166174320

IUPAC4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile
SMILESCCCCC(=O)/C(=C(\c1ccc(C#N)cc1)N1CCOC1=O)c1ccc(OC)cc1
InChIInChI=1S/C24H24N2O4/c1-3-4-5-21(27)22(18-10-12-20(29-2)13-11-18)23(26-14-15-30-24(26)28)19-8-6-17(16-25)7-9-19/h6-13H,3-5,14-15H2,1-2H3/b23-22+
InChIKeyWIZYDNMHMDHUOC-GHVJWSGMSA-N
MW404.47 g/mol
LogP4.65
Rot. Bonds8

About 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile

4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile (PubChem CID 166174320) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile
PubChem CID166174320
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile
SMILESCCCCC(=O)/C(=C(\c1ccc(C#N)cc1)N1CCOC1=O)c1ccc(OC)cc1
InChIInChI=1S/C24H24N2O4/c1-3-4-5-21(27)22(18-10-12-20(29-2)13-11-18)23(26-14-15-30-24(26)28)19-8-6-17(16-25)7-9-19/h6-13H,3-5,14-15H2,1-2H3/b23-22+
InChIKeyWIZYDNMHMDHUOC-GHVJWSGMSA-N
XLogP4.65
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)-2-[(E)-2-phenylethenyl]hept-1-enyl]benzonitrile
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1-(4-methoxyphenyl)hexane-1,2-dione
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3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
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[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
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CID 8648318
N-[(1R)-1-(4-methoxyphenyl)pentyl]-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 95156218
1-(4-methoxyphenyl)-N-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]methanimine oxide
CID 134924177
4-methoxy(13C)benzonitrile
CID 175991125
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
4-methoxy-N-pentanoylbenzamide
CID 175364766
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile (CID 166174320) is 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile is CCCCC(=O)/C(=C(\c1ccc(C#N)cc1)N1CCOC1=O)c1ccc(OC)cc1.
What is the InChIKey of 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile?
The InChIKey is WIZYDNMHMDHUOC-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-4-5-21(27)22(18-10-12-20(29-2)13-11-18)23(26-14-15-30-24(26)28)19-8-6-17(16-25)7-9-19/h6-13H,3-5,14-15H2,1-2H3/b23-22+.
What are the key properties of 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile?
4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methoxyphenyl)-3-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-1-enyl]benzonitrile is sourced from PubChem (CID 166174320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).