4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one

C38H39N3O3 — CID 101462751

IUPAC4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCN(CC)c1ccc(/C=C/C2=CC(=C3C(=O)ON=C3c3ccccc3)C=C(/C=C/c3ccc(N(CC)CC)cc3)O2)cc1
InChIInChI=1S/C38H39N3O3/c1-5-40(6-2)32-20-14-28(15-21-32)18-24-34-26-31(36-37(39-44-38(36)42)30-12-10-9-11-13-30)27-35(43-34)25-19-29-16-22-33(23-17-29)41(7-3)8-4/h9-27H,5-8H2,1-4H3/b24-18+,25-19+
InChIKeyQMJFAHIFZYMCPR-SIHVKLMXSA-N
MW585.75 g/mol
LogP8.16
Rot. Bonds11

About 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one

4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 101462751) has the molecular formula C38H39N3O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID101462751
Molecular FormulaC38H39N3O3
Molecular Weight585.75 g/mol
Exact Mass585.30
IUPAC Name4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCCN(CC)c1ccc(/C=C/C2=CC(=C3C(=O)ON=C3c3ccccc3)C=C(/C=C/c3ccc(N(CC)CC)cc3)O2)cc1
InChIInChI=1S/C38H39N3O3/c1-5-40(6-2)32-20-14-28(15-21-32)18-24-34-26-31(36-37(39-44-38(36)42)30-12-10-9-11-13-30)27-35(43-34)25-19-29-16-22-33(23-17-29)41(7-3)8-4/h9-27H,5-8H2,1-4H3/b24-18+,25-19+
InChIKeyQMJFAHIFZYMCPR-SIHVKLMXSA-N
XLogP8.16
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

5-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 59032472
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
(4Z)-4-[[5-[(E)-2-[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]ethenyl]thiophen-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 101364040
4-[(E)-2-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 102038782
N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline
CID 54073056
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
4-[2-[4-[bis(5-phenyl-1,3,4-oxadiazol-2-yl)methylidene]-6-[2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-N,N-dimethylaniline
CID 59913602
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816455

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one (CID 101462751) is 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one is CCN(CC)c1ccc(/C=C/C2=CC(=C3C(=O)ON=C3c3ccccc3)C=C(/C=C/c3ccc(N(CC)CC)cc3)O2)cc1.
What is the InChIKey of 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is QMJFAHIFZYMCPR-SIHVKLMXSA-N. The full InChI is InChI=1S/C38H39N3O3/c1-5-40(6-2)32-20-14-28(15-21-32)18-24-34-26-31(36-37(39-44-38(36)42)30-12-10-9-11-13-30)27-35(43-34)25-19-29-16-22-33(23-17-29)41(7-3)8-4/h9-27H,5-8H2,1-4H3/b24-18+,25-19+.
What are the key properties of 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one?
4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 585.75 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 101462751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).