3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

C29H37N3O4 — CID 142929440

IUPAC3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCCN(CC)CCOc1ccc(/C=C2\CCCc3cc(N4CC(CNC)OC4=O)ccc3C2=O)cc1
InChIInChI=1S/C29H37N3O4/c1-4-31(5-2)15-16-35-25-12-9-21(10-13-25)17-23-8-6-7-22-18-24(11-14-27(22)28(23)33)32-20-26(19-30-3)36-29(32)34/h9-14,17-18,26,30H,4-8,15-16,19-20H2,1-3H3/b23-17+
InChIKeyFVQRSWGWBUYHHA-HAVVHWLPSA-N
MW491.63 g/mol
LogP4.55
Rot. Bonds10

About 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (PubChem CID 142929440) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
PubChem CID142929440
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCCN(CC)CCOc1ccc(/C=C2\CCCc3cc(N4CC(CNC)OC4=O)ccc3C2=O)cc1
InChIInChI=1S/C29H37N3O4/c1-4-31(5-2)15-16-35-25-12-9-21(10-13-25)17-23-8-6-7-22-18-24(11-14-27(22)28(23)33)32-20-26(19-30-3)36-29(32)34/h9-14,17-18,26,30H,4-8,15-16,19-20H2,1-3H3/b23-17+
InChIKeyFVQRSWGWBUYHHA-HAVVHWLPSA-N
XLogP4.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (CID 142929440) is 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is CCN(CC)CCOc1ccc(/C=C2\CCCc3cc(N4CC(CNC)OC4=O)ccc3C2=O)cc1.
What is the InChIKey of 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The InChIKey is FVQRSWGWBUYHHA-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-4-31(5-2)15-16-35-25-12-9-21(10-13-25)17-23-8-6-7-22-18-24(11-14-27(22)28(23)33)32-20-26(19-30-3)36-29(32)34/h9-14,17-18,26,30H,4-8,15-16,19-20H2,1-3H3/b23-17+.
What are the key properties of 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one has a molecular weight of 491.63 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-6-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 142929440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).