(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one

C23H26N2O2 — CID 70564957

IUPAC(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)C=C2Oc3ccccc3N2CC)cc1
InChIInChI=1S/C23H26N2O2/c1-4-24(5-2)19-14-11-18(12-15-19)13-16-20(26)17-23-25(6-3)21-9-7-8-10-22(21)27-23/h7-17H,4-6H2,1-3H3/b16-13+,23-17?
InChIKeyXYXRCLQEXNHOEB-HWTMHVFKSA-N
MW362.47 g/mol
LogP4.88
Rot. Bonds7

About (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one

(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one (PubChem CID 70564957) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one
PubChem CID70564957
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)C=C2Oc3ccccc3N2CC)cc1
InChIInChI=1S/C23H26N2O2/c1-4-24(5-2)19-14-11-18(12-15-19)13-16-20(26)17-23-25(6-3)21-9-7-8-10-22(21)27-23/h7-17H,4-6H2,1-3H3/b16-13+,23-17?
InChIKeyXYXRCLQEXNHOEB-HWTMHVFKSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
(E)-3-[4-(diethylamino)phenyl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565142
4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 54079008
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555091
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one?
The IUPAC name of (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one (CID 70564957) is (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one is CCN(CC)c1ccc(/C=C/C(=O)C=C2Oc3ccccc3N2CC)cc1.
What is the InChIKey of (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one?
The InChIKey is XYXRCLQEXNHOEB-HWTMHVFKSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-24(5-2)19-14-11-18(12-15-19)13-16-20(26)17-23-25(6-3)21-9-7-8-10-22(21)27-23/h7-17H,4-6H2,1-3H3/b16-13+,23-17?.
What are the key properties of (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one?
(E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one has a molecular weight of 362.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(diethylamino)phenyl]-1-(3-ethyl-1,3-benzoxazol-2-ylidene)but-3-en-2-one is sourced from PubChem (CID 70564957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).