(5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one

C32H36N4O4 — CID 88983477

IUPAC(5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(N(C3=CCC(OC)C=C3)c3ccc(OC)cc3)cc2)OC1=NN1CCCCC1
InChIInChI=1S/C32H36N4O4/c1-4-20-35-31(37)30(40-32(35)33-34-21-6-5-7-22-34)23-24-8-10-25(11-9-24)36(26-12-16-28(38-2)17-13-26)27-14-18-29(39-3)19-15-27/h4,8-18,23,29H,1,5-7,19-22H2,2-3H3/b30-23+,33-32?
InChIKeyFYXXMNSNDCJINB-RZNVLXEQSA-N
MW540.66 g/mol
LogP5.83
Rot. Bonds9

About (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one

(5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one (PubChem CID 88983477) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one
PubChem CID88983477
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name(5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(N(C3=CCC(OC)C=C3)c3ccc(OC)cc3)cc2)OC1=NN1CCCCC1
InChIInChI=1S/C32H36N4O4/c1-4-20-35-31(37)30(40-32(35)33-34-21-6-5-7-22-34)23-24-8-10-25(11-9-24)36(26-12-16-28(38-2)17-13-26)27-14-18-29(39-3)19-15-27/h4,8-18,23,29H,1,5-7,19-22H2,2-3H3/b30-23+,33-32?
InChIKeyFYXXMNSNDCJINB-RZNVLXEQSA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one (CID 88983477) is (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(N(C3=CCC(OC)C=C3)c3ccc(OC)cc3)cc2)OC1=NN1CCCCC1.
What is the InChIKey of (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one?
The InChIKey is FYXXMNSNDCJINB-RZNVLXEQSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-4-20-35-31(37)30(40-32(35)33-34-21-6-5-7-22-34)23-24-8-10-25(11-9-24)36(26-12-16-28(38-2)17-13-26)27-14-18-29(39-3)19-15-27/h4,8-18,23,29H,1,5-7,19-22H2,2-3H3/b30-23+,33-32?.
What are the key properties of (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one?
(5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one has a molecular weight of 540.66 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]methylidene]-2-piperidin-1-ylimino-3-prop-2-enyl-1,3-oxazolidin-4-one is sourced from PubChem (CID 88983477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).