(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide

C21H25NO3 — CID 170877314

IUPAC(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(N)=O)cc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)17-7-9-18(10-8-17)25-14-16-13-15(6-12-20(22)23)5-11-19(16)24-4/h5-13H,14H2,1-4H3,(H2,22,23)/b12-6-
InChIKeyYWFMJJCRLIEISJ-SDQBBNPISA-N
MW339.44 g/mol
LogP4.07
Rot. Bonds6

About (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide

(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 170877314) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
PubChem CID170877314
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(N)=O)cc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)17-7-9-18(10-8-17)25-14-16-13-15(6-12-20(22)23)5-11-19(16)24-4/h5-13H,14H2,1-4H3,(H2,22,23)/b12-6-
InChIKeyYWFMJJCRLIEISJ-SDQBBNPISA-N
XLogP4.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569088
[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
CID 170877335
(Z)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877289
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543628
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide (CID 170877314) is (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide is COc1ccc(/C=C\C(N)=O)cc1COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is YWFMJJCRLIEISJ-SDQBBNPISA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)17-7-9-18(10-8-17)25-14-16-13-15(6-12-20(22)23)5-11-19(16)24-4/h5-13H,14H2,1-4H3,(H2,22,23)/b12-6-.
What are the key properties of (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide?
(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170877314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).