[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone

C17H16N2O2 — CID 89133267

IUPAC[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone
SMILESC=C/C(=C\C=C/C)c1onc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C17H16N2O2/c1-3-5-9-12(4-2)17-14(18)15(19-21-17)16(20)13-10-7-6-8-11-13/h3-11H,2,18H2,1H3/b5-3-,12-9+
InChIKeyAGIWPGGBFVJTEU-FNNBZGKSSA-N
MW280.33 g/mol
LogP3.63
Rot. Bonds5

About [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone

[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone (PubChem CID 89133267) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone
PubChem CID89133267
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone
SMILESC=C/C(=C\C=C/C)c1onc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C17H16N2O2/c1-3-5-9-12(4-2)17-14(18)15(19-21-17)16(20)13-10-7-6-8-11-13/h3-11H,2,18H2,1H3/b5-3-,12-9+
InChIKeyAGIWPGGBFVJTEU-FNNBZGKSSA-N
XLogP3.63
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide
CID 46838585
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 145073918
(2E,4E)-2-phenylhexa-2,4-dienamide
CID 173390067
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzene;2-methyl-4-phenyl-1H-diazete
CID 143422524
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
[3,5-bis(4-methoxybenzoyl)-1,2-oxazol-4-yl]-phenylmethanone
CID 102455348
ethyl 3-benzoyl-5-methyl-1,2-oxazole-4-carboxylate
CID 102300604

Frequently Asked Questions

What is the IUPAC name of [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone?
The IUPAC name of [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone (CID 89133267) is [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone?
The canonical SMILES for [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone is C=C/C(=C\C=C/C)c1onc(C(=O)c2ccccc2)c1N.
What is the InChIKey of [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone?
The InChIKey is AGIWPGGBFVJTEU-FNNBZGKSSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-3-5-9-12(4-2)17-14(18)15(19-21-17)16(20)13-10-7-6-8-11-13/h3-11H,2,18H2,1H3/b5-3-,12-9+.
What are the key properties of [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone?
[4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone has a molecular weight of 280.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,2-oxazol-3-yl]-phenylmethanone is sourced from PubChem (CID 89133267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).