[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate

C22H23NO4 — CID 143982393

IUPAC[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)NC2CCC3=C2C=CCC=C3)cc1OC(C)=O
InChIInChI=1S/C22H23NO4/c1-15(24)27-21-14-16(8-12-20(21)26-2)9-13-22(25)23-19-11-10-17-6-4-3-5-7-18(17)19/h4-9,12-14,19H,3,10-11H2,1-2H3,(H,23,25)/b13-9+
InChIKeyBHACEJSRTLKHPB-UKTHLTGXSA-N
MW365.43 g/mol
LogP3.72
Rot. Bonds5

About [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate (PubChem CID 143982393) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate
PubChem CID143982393
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)NC2CCC3=C2C=CCC=C3)cc1OC(C)=O
InChIInChI=1S/C22H23NO4/c1-15(24)27-21-14-16(8-12-20(21)26-2)9-13-22(25)23-19-11-10-17-6-4-3-5-7-18(17)19/h4-9,12-14,19H,3,10-11H2,1-2H3,(H,23,25)/b13-9+
InChIKeyBHACEJSRTLKHPB-UKTHLTGXSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
CID 139608671
[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108764762
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67338290
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate (CID 143982393) is [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate is COc1ccc(/C=C/C(=O)NC2CCC3=C2C=CCC=C3)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate?
The InChIKey is BHACEJSRTLKHPB-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15(24)27-21-14-16(8-12-20(21)26-2)9-13-22(25)23-19-11-10-17-6-4-3-5-7-18(17)19/h4-9,12-14,19H,3,10-11H2,1-2H3,(H,23,25)/b13-9+.
What are the key properties of [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate?
[2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate has a molecular weight of 365.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-oxo-3-(1,2,3,6-tetrahydroazulen-1-ylamino)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 143982393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).