(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one

C27H31NO5 — CID 6066005

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one
SMILESCCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)O2)cc1
InChIInChI=1S/C27H31NO5/c1-2-3-4-5-6-7-8-9-16-30-22-13-11-21(12-14-22)26-28-23(27(29)33-26)17-20-10-15-24-25(18-20)32-19-31-24/h10-15,17-18H,2-9,16,19H2,1H3/b23-17-
InChIKeyAMRQYSSERUQRDI-QJOMJCCJSA-N
MW449.55 g/mol
LogP6.28
Rot. Bonds12

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one (PubChem CID 6066005) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one
PubChem CID6066005
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one
SMILESCCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)O2)cc1
InChIInChI=1S/C27H31NO5/c1-2-3-4-5-6-7-8-9-16-30-22-13-11-21(12-14-22)26-28-23(27(29)33-26)17-20-10-15-24-25(18-20)32-19-31-24/h10-15,17-18H,2-9,16,19H2,1H3/b23-17-
InChIKeyAMRQYSSERUQRDI-QJOMJCCJSA-N
XLogP6.28
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6737568

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one (CID 6066005) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one is CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is AMRQYSSERUQRDI-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H31NO5/c1-2-3-4-5-6-7-8-9-16-30-22-13-11-21(12-14-22)26-28-23(27(29)33-26)17-20-10-15-24-25(18-20)32-19-31-24/h10-15,17-18H,2-9,16,19H2,1H3/b23-17-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 449.55 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6066005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).