(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide

C23H26NO5- — CID 59532676

IUPAC(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
SMILESCOc1ccc(COc2c(/C=C/C(=O)N[O-])ccc(OC)c2CC=C(C)C)cc1
InChIInChI=1S/C23H26NO5/c1-16(2)5-12-20-21(28-4)13-8-18(9-14-22(25)24-26)23(20)29-15-17-6-10-19(27-3)11-7-17/h5-11,13-14H,12,15H2,1-4H3,(H-,24,25,26)/q-1/b14-9+
InChIKeyWORLXSYZAOMKGJ-NTEUORMPSA-N
MW396.46 g/mol
LogP4.42
Rot. Bonds9

About (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide

(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide (PubChem CID 59532676) has the molecular formula C23H26NO5- and a molecular weight of 396.46 g/mol. Its IUPAC name is (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
PubChem CID59532676
Molecular FormulaC23H26NO5-
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
SMILESCOc1ccc(COc2c(/C=C/C(=O)N[O-])ccc(OC)c2CC=C(C)C)cc1
InChIInChI=1S/C23H26NO5/c1-16(2)5-12-20-21(28-4)13-8-18(9-14-22(25)24-26)23(20)29-15-17-6-10-19(27-3)11-7-17/h5-11,13-14H,12,15H2,1-4H3,(H-,24,25,26)/q-1/b14-9+
InChIKeyWORLXSYZAOMKGJ-NTEUORMPSA-N
XLogP4.42
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 58114369
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
CID 59532683
(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 58114355
(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
CID 46932634
(Z)-N-hydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-phenylmethoxyphenyl]prop-2-enamide
CID 46932635
(E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
CID 58114384
(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 147754129
(Z)-3-[2-[(4-bromophenyl)methoxy]-4-methyl-3-(3-methylbut-2-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 58433894
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
(E)-N-(2-aminophenyl)-3-[2-[(4-bromophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-N-(2-aminophenyl)-3-[2-[(4-chlorophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-N-(2-aminophenyl)-3-[2-[(4-fluorophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-N-(2-aminophenyl)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-3-[2-[(4-chlorophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 160666829
(E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 158805588

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide (CID 59532676) is (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide is COc1ccc(COc2c(/C=C/C(=O)N[O-])ccc(OC)c2CC=C(C)C)cc1.
What is the InChIKey of (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
The InChIKey is WORLXSYZAOMKGJ-NTEUORMPSA-N. The full InChI is InChI=1S/C23H26NO5/c1-16(2)5-12-20-21(28-4)13-8-18(9-14-22(25)24-26)23(20)29-15-17-6-10-19(27-3)11-7-17/h5-11,13-14H,12,15H2,1-4H3,(H-,24,25,26)/q-1/b14-9+.
What are the key properties of (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide has a molecular weight of 396.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide is sourced from PubChem (CID 59532676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).