[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C19H16N2O5 — CID 67338290

IUPAC[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C=CC(=O)Nc2cccc3ocnc23)cc1OC(C)=O
InChIInChI=1S/C19H16N2O5/c1-12(22)26-17-10-13(6-8-15(17)24-2)7-9-18(23)21-14-4-3-5-16-19(14)20-11-25-16/h3-11H,1-2H3,(H,21,23)
InChIKeyPMWUHQZVVTYAAW-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.41
Rot. Bonds5

About [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 67338290) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID67338290
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C=CC(=O)Nc2cccc3ocnc23)cc1OC(C)=O
InChIInChI=1S/C19H16N2O5/c1-12(22)26-17-10-13(6-8-15(17)24-2)7-9-18(23)21-14-4-3-5-16-19(14)20-11-25-16/h3-11H,1-2H3,(H,21,23)
InChIKeyPMWUHQZVVTYAAW-UHFFFAOYSA-N
XLogP3.41
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 67338168
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 77378923
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
(E)-N-[3-(4-tert-butylbenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46772003

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 67338290) is [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(C=CC(=O)Nc2cccc3ocnc23)cc1OC(C)=O.
What is the InChIKey of [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is PMWUHQZVVTYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12(22)26-17-10-13(6-8-15(17)24-2)7-9-18(23)21-14-4-3-5-16-19(14)20-11-25-16/h3-11H,1-2H3,(H,21,23).
What are the key properties of [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 352.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1,3-benzoxazol-4-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 67338290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).