(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide

C21H28N2O4 — CID 78780148

IUPAC(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(C)C(C)C)ccc1OCc1c(C)noc1C
InChIInChI=1S/C21H28N2O4/c1-13(2)14(3)22-21(24)10-8-17-7-9-19(20(11-17)25-6)26-12-18-15(4)23-27-16(18)5/h7-11,13-14H,12H2,1-6H3,(H,22,24)/b10-8+
InChIKeyFKLLHZLREUSZKL-CSKARUKUSA-N
MW372.47 g/mol
LogP4.05
Rot. Bonds8

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide (PubChem CID 78780148) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
PubChem CID78780148
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(C)C(C)C)ccc1OCc1c(C)noc1C
InChIInChI=1S/C21H28N2O4/c1-13(2)14(3)22-21(24)10-8-17-7-9-19(20(11-17)25-6)26-12-18-15(4)23-27-16(18)5/h7-11,13-14H,12H2,1-6H3,(H,22,24)/b10-8+
InChIKeyFKLLHZLREUSZKL-CSKARUKUSA-N
XLogP4.05
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78856884
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 75128807
N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 75126031
N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591842
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859878
(E)-N-(2,4-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 35539849
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 32980348
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 31790795
(E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 55915825
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 30878871

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide (CID 78780148) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)NC(C)C(C)C)ccc1OCc1c(C)noc1C.
What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide?
The InChIKey is FKLLHZLREUSZKL-CSKARUKUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13(2)14(3)22-21(24)10-8-17-7-9-19(20(11-17)25-6)26-12-18-15(4)23-27-16(18)5/h7-11,13-14H,12H2,1-6H3,(H,22,24)/b10-8+.
What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide?
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide has a molecular weight of 372.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 78780148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).